carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol

C68H82N2O6 — CID 160653813

IUPACcarbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C4(O)CCCC4)c(C)c3)cc2C)nc1.O=C=O
InChIInChI=1S/C34H43NO.C33H39NO3.CO2/c1-6-11-27-12-17-32(35-24-27)31-16-15-30(23-26(31)5)34(7-2,8-3)29-14-13-28(25(4)22-29)18-21-33(36)19-9-10-20-33;1-5-33(6-2,28-11-10-27(24(3)19-28)15-18-32(36)16-7-8-17-32)29-12-13-30(25(4)20-29)31-14-9-26(21-34-31)22-37-23-35;2-1-3/h12-18,21-24,36H,6-11,19-20H2,1-5H3;9-15,18-21,23,36H,5-8,16-17,22H2,1-4H3;/b21-18+;18-15+;
InChIKeyRKTXJZXTGYRQJK-HRPSLOEJSA-N
MW1023.41 g/mol
LogP15.62
Rot. Bonds19

About carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol

carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol (PubChem CID 160653813) has the molecular formula C68H82N2O6 and a molecular weight of 1023.41 g/mol. Its IUPAC name is carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecarbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
PubChem CID160653813
Molecular FormulaC68H82N2O6
Molecular Weight1023.41 g/mol
Exact Mass1022.62
IUPAC Namecarbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C4(O)CCCC4)c(C)c3)cc2C)nc1.O=C=O
InChIInChI=1S/C34H43NO.C33H39NO3.CO2/c1-6-11-27-12-17-32(35-24-27)31-16-15-30(23-26(31)5)34(7-2,8-3)29-14-13-28(25(4)22-29)18-21-33(36)19-9-10-20-33;1-5-33(6-2,28-11-10-27(24(3)19-28)15-18-32(36)16-7-8-17-32)29-12-13-30(25(4)20-29)31-14-9-26(21-34-31)22-37-23-35;2-1-3/h12-18,21-24,36H,6-11,19-20H2,1-5H3;9-15,18-21,23,36H,5-8,16-17,22H2,1-4H3;/b21-18+;18-15+;
InChIKeyRKTXJZXTGYRQJK-HRPSLOEJSA-N
XLogP15.62
TPSA126.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.41
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?
The IUPAC name of carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol (CID 160653813) is carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol.
What is the SMILES notation for carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?
The canonical SMILES for carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol is CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(-c2ccc(COC=O)cn2)c(C)c1.CCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C4(O)CCCC4)c(C)c3)cc2C)nc1.O=C=O.
What is the InChIKey of carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?
The InChIKey is RKTXJZXTGYRQJK-HRPSLOEJSA-N. The full InChI is InChI=1S/C34H43NO.C33H39NO3.CO2/c1-6-11-27-12-17-32(35-24-27)31-16-15-30(23-26(31)5)34(7-2,8-3)29-14-13-28(25(4)22-29)18-21-33(36)19-9-10-20-33;1-5-33(6-2,28-11-10-27(24(3)19-28)15-18-32(36)16-7-8-17-32)29-12-13-30(25(4)20-29)31-14-9-26(21-34-31)22-37-23-35;2-1-3/h12-18,21-24,36H,6-11,19-20H2,1-5H3;9-15,18-21,23,36H,5-8,16-17,22H2,1-4H3;/b21-18+;18-15+;.
What are the key properties of carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?
carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol has a molecular weight of 1023.41 g/mol, XLogP of 15.62, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]methyl formate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(5-propyl-2-pyridinyl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol is sourced from PubChem (CID 160653813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).