1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one

C26H42O3 — CID 68578323

IUPAC1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C26H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)23-20-21-25(28)26(22-23)29-2/h10-11,20-22,28H,3-9,12-19H2,1-2H3
InChIKeyFYPLLGDVUKBMNC-UHFFFAOYSA-N
MW402.62 g/mol
LogP8.01
Rot. Bonds18

About 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one

1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one (PubChem CID 68578323) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
PubChem CID68578323
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one
SMILESCCCCCCCCC=CCCCCCCCCC(=O)c1ccc(O)c(OC)c1
InChIInChI=1S/C26H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)23-20-21-25(28)26(22-23)29-2/h10-11,20-22,28H,3-9,12-19H2,1-2H3
InChIKeyFYPLLGDVUKBMNC-UHFFFAOYSA-N
XLogP8.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
4-hydroxy-3-methoxybenzamide;nonane
CID 174831625
(Z)-N-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide
CID 66562707
2-(4-hexanoyl-2-methoxyphenoxy)acetic acid
CID 154164462
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
4-octadec-9-enoylbenzaldehyde
CID 173082747
2-(4-hydroxy-3-methoxyphenyl)icos-11-enamide
CID 57346587
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one (CID 68578323) is 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one is CCCCCCCCC=CCCCCCCCCC(=O)c1ccc(O)c(OC)c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one?
The InChIKey is FYPLLGDVUKBMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)23-20-21-25(28)26(22-23)29-2/h10-11,20-22,28H,3-9,12-19H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one?
1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one has a molecular weight of 402.62 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)nonadec-10-en-1-one is sourced from PubChem (CID 68578323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).