1-(4-methoxyphenyl)heptadecan-3-one

C24H40O2 — CID 91440727

IUPAC1-(4-methoxyphenyl)heptadecan-3-one
SMILESCCCCCCCCCCCCCCC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)19-16-22-17-20-24(26-2)21-18-22/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyBSVNUTNMLNOBAR-UHFFFAOYSA-N
MW360.58 g/mol
LogP7.29
Rot. Bonds17

About 1-(4-methoxyphenyl)heptadecan-3-one

1-(4-methoxyphenyl)heptadecan-3-one (PubChem CID 91440727) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)heptadecan-3-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)heptadecan-3-one
PubChem CID91440727
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name1-(4-methoxyphenyl)heptadecan-3-one
SMILESCCCCCCCCCCCCCCC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)19-16-22-17-20-24(26-2)21-18-22/h17-18,20-21H,3-16,19H2,1-2H3
InChIKeyBSVNUTNMLNOBAR-UHFFFAOYSA-N
XLogP7.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)nonan-3-one
CID 114966639
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
1-(4-methylphenyl)dodecan-3-one
CID 105086419
1,4-dimethoxybenzene;octan-3-one
CID 174621330
1-(4-aminophenyl)nonan-3-one
CID 116605500
(Z)-1-(4-methoxyphenyl)non-7-en-3-one
CID 102031685
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)heptadecan-3-one?
The IUPAC name of 1-(4-methoxyphenyl)heptadecan-3-one (CID 91440727) is 1-(4-methoxyphenyl)heptadecan-3-one.
What is the SMILES notation for 1-(4-methoxyphenyl)heptadecan-3-one?
The canonical SMILES for 1-(4-methoxyphenyl)heptadecan-3-one is CCCCCCCCCCCCCCC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)heptadecan-3-one?
The InChIKey is BSVNUTNMLNOBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(25)19-16-22-17-20-24(26-2)21-18-22/h17-18,20-21H,3-16,19H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)heptadecan-3-one?
1-(4-methoxyphenyl)heptadecan-3-one has a molecular weight of 360.58 g/mol, XLogP of 7.29, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)heptadecan-3-one is sourced from PubChem (CID 91440727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).