[3-methylidene-7-(4-methylphenyl)heptyl] acetate

C17H24O2 — CID 143300783

IUPAC[3-methylidene-7-(4-methylphenyl)heptyl] acetate
SMILESC=C(CCCCc1ccc(C)cc1)CCOC(C)=O
InChIInChI=1S/C17H24O2/c1-14(12-13-19-16(3)18)6-4-5-7-17-10-8-15(2)9-11-17/h8-11H,1,4-7,12-13H2,2-3H3
InChIKeyKLNAALYPIUKCPZ-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.22
Rot. Bonds8

About [3-methylidene-7-(4-methylphenyl)heptyl] acetate

[3-methylidene-7-(4-methylphenyl)heptyl] acetate (PubChem CID 143300783) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [3-methylidene-7-(4-methylphenyl)heptyl] acetate.

Molecular Properties

Compound Name[3-methylidene-7-(4-methylphenyl)heptyl] acetate
PubChem CID143300783
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[3-methylidene-7-(4-methylphenyl)heptyl] acetate
SMILESC=C(CCCCc1ccc(C)cc1)CCOC(C)=O
InChIInChI=1S/C17H24O2/c1-14(12-13-19-16(3)18)6-4-5-7-17-10-8-15(2)9-11-17/h8-11H,1,4-7,12-13H2,2-3H3
InChIKeyKLNAALYPIUKCPZ-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.22
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'}

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Related Compounds

2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
(3-oxo-7-phenylheptyl) acetate
CID 175000203
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269
10-(4-methylphenyl)decanoic acid
CID 54262490
4-(4-iodophenyl)butyl acetate
CID 67358099
9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
2-(4-butylphenyl)ethyl acetate
CID 91655434
6-(4-methylphenyl)hexanethioic S-acid
CID 177221439
6-(4-chlorophenyl)hexyl acetate
CID 139787467
1-methyl-4-(2-prop-1-en-2-yloxyethyl)benzene
CID 131977885
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of [3-methylidene-7-(4-methylphenyl)heptyl] acetate?
The IUPAC name of [3-methylidene-7-(4-methylphenyl)heptyl] acetate (CID 143300783) is [3-methylidene-7-(4-methylphenyl)heptyl] acetate.
What is the SMILES notation for [3-methylidene-7-(4-methylphenyl)heptyl] acetate?
The canonical SMILES for [3-methylidene-7-(4-methylphenyl)heptyl] acetate is C=C(CCCCc1ccc(C)cc1)CCOC(C)=O.
What is the InChIKey of [3-methylidene-7-(4-methylphenyl)heptyl] acetate?
The InChIKey is KLNAALYPIUKCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-14(12-13-19-16(3)18)6-4-5-7-17-10-8-15(2)9-11-17/h8-11H,1,4-7,12-13H2,2-3H3.
What are the key properties of [3-methylidene-7-(4-methylphenyl)heptyl] acetate?
[3-methylidene-7-(4-methylphenyl)heptyl] acetate has a molecular weight of 260.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylidene-7-(4-methylphenyl)heptyl] acetate is sourced from PubChem (CID 143300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).