[4-(3-methylidenenonan-2-yl)phenyl] acetate

C18H26O2 — CID 50905546

IUPAC[4-(3-methylidenenonan-2-yl)phenyl] acetate
SMILESC=C(CCCCCC)C(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H26O2/c1-5-6-7-8-9-14(2)15(3)17-10-12-18(13-11-17)20-16(4)19/h10-13,15H,2,5-9H2,1,3-4H3
InChIKeyVWCCDSAWGXGSEI-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.24
Rot. Bonds8

About [4-(3-methylidenenonan-2-yl)phenyl] acetate

[4-(3-methylidenenonan-2-yl)phenyl] acetate (PubChem CID 50905546) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [4-(3-methylidenenonan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-methylidenenonan-2-yl)phenyl] acetate
PubChem CID50905546
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[4-(3-methylidenenonan-2-yl)phenyl] acetate
SMILESC=C(CCCCCC)C(C)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C18H26O2/c1-5-6-7-8-9-14(2)15(3)17-10-12-18(13-11-17)20-16(4)19/h10-13,15H,2,5-9H2,1,3-4H3
InChIKeyVWCCDSAWGXGSEI-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(3-methylidenenonan-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-decylphenyl) acetate
CID 57064765
2-(4-methoxyphenyl)octan-3-one
CID 71426807
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
CID 175136298
[4-[1-hydroxy-2-(octylamino)ethyl]phenyl] acetate
CID 138558245
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
[4-[1-(4-methoxyphenyl)decyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)docosyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)dodecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)hexadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)-2-methylundecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)nonyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)octadecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)tetradecyl]phenyl] acetate;[4-[1-(4-methoxyphenyl)undecyl]phenyl] acetate
CID 158158710
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
(4-pentan-2-ylphenyl) 2-methylprop-2-enoate
CID 89171123
[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
CID 121284555
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylidenenonan-2-yl)phenyl] acetate?
The IUPAC name of [4-(3-methylidenenonan-2-yl)phenyl] acetate (CID 50905546) is [4-(3-methylidenenonan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(3-methylidenenonan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(3-methylidenenonan-2-yl)phenyl] acetate is C=C(CCCCCC)C(C)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(3-methylidenenonan-2-yl)phenyl] acetate?
The InChIKey is VWCCDSAWGXGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-6-7-8-9-14(2)15(3)17-10-12-18(13-11-17)20-16(4)19/h10-13,15H,2,5-9H2,1,3-4H3.
What are the key properties of [4-(3-methylidenenonan-2-yl)phenyl] acetate?
[4-(3-methylidenenonan-2-yl)phenyl] acetate has a molecular weight of 274.40 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylidenenonan-2-yl)phenyl] acetate is sourced from PubChem (CID 50905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).