[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate

C18H26O2 — CID 142412507

IUPAC[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C)cc1CC=C(C)C
InChIInChI=1S/C18H26O2/c1-5-6-7-8-18(19)20-17-12-10-15(4)13-16(17)11-9-14(2)3/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyCTJGMVFCCDPOLK-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.99
Rot. Bonds7

About [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate

[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate (PubChem CID 142412507) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate.

Molecular Properties

Compound Name[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
PubChem CID142412507
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C)cc1CC=C(C)C
InChIInChI=1S/C18H26O2/c1-5-6-7-8-18(19)20-17-12-10-15(4)13-16(17)11-9-14(2)3/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyCTJGMVFCCDPOLK-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.99
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-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate 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

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
[2-(hexanoylamino)-4-methylphenyl] hexanoate
CID 175062728
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
(2,3,5-trimethylphenyl) octanoate
CID 177246695
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 4-phenylbutanoate
CID 135304570
(2-chloro-5-methylphenyl) pentanoate
CID 78780315
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate?
The IUPAC name of [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate (CID 142412507) is [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate.
What is the SMILES notation for [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate?
The canonical SMILES for [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate is CCCCCC(=O)Oc1ccc(C)cc1CC=C(C)C.
What is the InChIKey of [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate?
The InChIKey is CTJGMVFCCDPOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-6-7-8-18(19)20-17-12-10-15(4)13-16(17)11-9-14(2)3/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate?
[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate has a molecular weight of 274.40 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate is sourced from PubChem (CID 142412507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).