(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione

C25H38O5 — CID 171120732

IUPAC(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
SMILESCCCC(=O)/C=C/CCCCCCCCCCCC(=O)c1c(O)cc(O)cc1OC
InChIInChI=1S/C25H38O5/c1-3-15-20(26)16-13-11-9-7-5-4-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h13,16,18-19,27,29H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyMPYPBTNDJDNXSI-DTQAZKPQSA-N
MW418.57 g/mol
LogP6.51
Rot. Bonds17

About (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione

(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione (PubChem CID 171120732) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
PubChem CID171120732
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
SMILESCCCC(=O)/C=C/CCCCCCCCCCCC(=O)c1c(O)cc(O)cc1OC
InChIInChI=1S/C25H38O5/c1-3-15-20(26)16-13-11-9-7-5-4-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h13,16,18-19,27,29H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyMPYPBTNDJDNXSI-DTQAZKPQSA-N
XLogP6.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
CID 68578323
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-henicos-9-en-11-one
CID 6366356
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
4-O-(4-hydroxy-2-methoxy-6-pentadec-8-enylphenyl) 1-O-(4-hydroxy-2-methoxy-6-pentadecylphenyl) butanedioate
CID 90808057

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione?
The IUPAC name of (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione (CID 171120732) is (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione.
What is the SMILES notation for (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione?
The canonical SMILES for (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione is CCCC(=O)/C=C/CCCCCCCCCCCC(=O)c1c(O)cc(O)cc1OC.
What is the InChIKey of (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione?
The InChIKey is MPYPBTNDJDNXSI-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H38O5/c1-3-15-20(26)16-13-11-9-7-5-4-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h13,16,18-19,27,29H,3-12,14-15,17H2,1-2H3/b16-13+.
What are the key properties of (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione?
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione has a molecular weight of 418.57 g/mol, XLogP of 6.51, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione is sourced from PubChem (CID 171120732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).