(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol

C29H40O3 — CID 69490308

IUPAC(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol
SMILESCCc1cc(C(/C=C/c2ccc(CO)c(CO)c2)(CC)CC)ccc1/C=C/C(O)C(C)C
InChIInChI=1S/C29H40O3/c1-6-23-18-27(13-11-24(23)12-14-28(32)21(4)5)29(7-2,8-3)16-15-22-9-10-25(19-30)26(17-22)20-31/h9-18,21,28,30-32H,6-8,19-20H2,1-5H3/b14-12+,16-15+
InChIKeyJOYNMSJWJFGQIC-QUUOAJEZSA-N
MW436.64 g/mol
LogP6.03
Rot. Bonds11

About (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol

(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol (PubChem CID 69490308) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol
PubChem CID69490308
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol
SMILESCCc1cc(C(/C=C/c2ccc(CO)c(CO)c2)(CC)CC)ccc1/C=C/C(O)C(C)C
InChIInChI=1S/C29H40O3/c1-6-23-18-27(13-11-24(23)12-14-28(32)21(4)5)29(7-2,8-3)16-15-22-9-10-25(19-30)26(17-22)20-31/h9-18,21,28,30-32H,6-8,19-20H2,1-5H3/b14-12+,16-15+
InChIKeyJOYNMSJWJFGQIC-QUUOAJEZSA-N
XLogP6.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol?
The IUPAC name of (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol (CID 69490308) is (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol.
What is the SMILES notation for (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol?
The canonical SMILES for (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol is CCc1cc(C(/C=C/c2ccc(CO)c(CO)c2)(CC)CC)ccc1/C=C/C(O)C(C)C.
What is the InChIKey of (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol?
The InChIKey is JOYNMSJWJFGQIC-QUUOAJEZSA-N. The full InChI is InChI=1S/C29H40O3/c1-6-23-18-27(13-11-24(23)12-14-28(32)21(4)5)29(7-2,8-3)16-15-22-9-10-25(19-30)26(17-22)20-31/h9-18,21,28,30-32H,6-8,19-20H2,1-5H3/b14-12+,16-15+.
What are the key properties of (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol?
(E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol has a molecular weight of 436.64 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-1-[3,4-bis(hydroxymethyl)phenyl]-3-ethylpent-1-en-3-yl]-2-ethylphenyl]-4-methylpent-1-en-3-ol is sourced from PubChem (CID 69490308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).