4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one

C56H78O4 — CID 159602385

IUPAC4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C.CCCCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC
InChIInChI=1S/C32H48O2.C24H30O2/c1-7-11-12-13-14-15-21-31(34,8-2)22-20-27-16-17-28(23-25(27)5)32(9-3,10-4)29-18-19-30(33)26(6)24-29;1-6-22(25)13-10-19-9-11-20(15-17(19)4)24(7-2,8-3)21-12-14-23(26)18(5)16-21/h16-20,22-24,33-34H,7-15,21H2,1-6H3;9-16,26H,6-8H2,1-5H3/b22-20+;13-10+
InChIKeyMLQLIXFNSKXYKO-MAEJSKLCSA-N
MW815.24 g/mol
LogP15.13
Rot. Bonds21

About 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one

4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one (PubChem CID 159602385) has the molecular formula C56H78O4 and a molecular weight of 815.24 g/mol. Its IUPAC name is 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one.

Molecular Properties

Compound Name4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one
PubChem CID159602385
Molecular FormulaC56H78O4
Molecular Weight815.24 g/mol
Exact Mass814.59
IUPAC Name4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C.CCCCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC
InChIInChI=1S/C32H48O2.C24H30O2/c1-7-11-12-13-14-15-21-31(34,8-2)22-20-27-16-17-28(23-25(27)5)32(9-3,10-4)29-18-19-30(33)26(6)24-29;1-6-22(25)13-10-19-9-11-20(15-17(19)4)24(7-2,8-3)21-12-14-23(26)18(5)16-21/h16-20,22-24,33-34H,7-15,21H2,1-6H3;9-16,26H,6-8H2,1-5H3/b22-20+;13-10+
InChIKeyMLQLIXFNSKXYKO-MAEJSKLCSA-N
XLogP15.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.24
LogP ≤ 515.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one?
The IUPAC name of 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one (CID 159602385) is 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one.
What is the SMILES notation for 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one?
The canonical SMILES for 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one is CCC(=O)/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C.CCCCCCCCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(O)c(C)c2)cc1C)CC.
What is the InChIKey of 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one?
The InChIKey is MLQLIXFNSKXYKO-MAEJSKLCSA-N. The full InChI is InChI=1S/C32H48O2.C24H30O2/c1-7-11-12-13-14-15-21-31(34,8-2)22-20-27-16-17-28(23-25(27)5)32(9-3,10-4)29-18-19-30(33)26(6)24-29;1-6-22(25)13-10-19-9-11-20(15-17(19)4)24(7-2,8-3)21-12-14-23(26)18(5)16-21/h16-20,22-24,33-34H,7-15,21H2,1-6H3;9-16,26H,6-8H2,1-5H3/b22-20+;13-10+.
What are the key properties of 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one?
4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one has a molecular weight of 815.24 g/mol, XLogP of 15.13, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(E)-3-ethyl-3-hydroxyundec-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenol;(E)-1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]pent-1-en-3-one is sourced from PubChem (CID 159602385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).