ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

C32H40O2 — CID 143366307

IUPACethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
SMILESC/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cc3)c(C)c2)cc1C.CC
InChIInChI=1S/C30H34O2.C2H6/c1-6-9-24-14-15-26(18-21(24)4)30(7-2,8-3)27-16-17-28(22(5)19-27)25-12-10-23(11-13-25)20-29(31)32;1-2/h6,9-19H,7-8,20H2,1-5H3,(H,31,32);1-2H3/b9-6+;
InChIKeyZFWWJEPWSKTXGD-MLBSPLJJSA-N
MW456.67 g/mol
LogP8.76
Rot. Bonds8

About ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid

ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (PubChem CID 143366307) has the molecular formula C32H40O2 and a molecular weight of 456.67 g/mol. Its IUPAC name is ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
PubChem CID143366307
Molecular FormulaC32H40O2
Molecular Weight456.67 g/mol
Exact Mass456.30
IUPAC Nameethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid
SMILESC/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cc3)c(C)c2)cc1C.CC
InChIInChI=1S/C30H34O2.C2H6/c1-6-9-24-14-15-26(18-21(24)4)30(7-2,8-3)27-16-17-28(22(5)19-27)25-12-10-23(11-13-25)20-29(31)32;1-2/h6,9-19H,7-8,20H2,1-5H3,(H,31,32);1-2H3/b9-6+;
InChIKeyZFWWJEPWSKTXGD-MLBSPLJJSA-N
XLogP8.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid (CID 143366307) is ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is C/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)O)cc3)c(C)c2)cc1C.CC.
What is the InChIKey of ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is ZFWWJEPWSKTXGD-MLBSPLJJSA-N. The full InChI is InChI=1S/C30H34O2.C2H6/c1-6-9-24-14-15-26(18-21(24)4)30(7-2,8-3)27-16-17-28(22(5)19-27)25-12-10-23(11-13-25)20-29(31)32;1-2/h6,9-19H,7-8,20H2,1-5H3,(H,31,32);1-2H3/b9-6+;.
What are the key properties of ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid?
ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 456.67 g/mol, XLogP of 8.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[2-methyl-4-[3-[3-methyl-4-[(E)-prop-1-enyl]phenyl]pentan-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 143366307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).