3-(3-methylphenyl)butyl formate

C12H16O2 — CID 175435765

IUPAC3-(3-methylphenyl)butyl formate
SMILESCc1cccc(C(C)CCOC=O)c1
InChIInChI=1S/C12H16O2/c1-10-4-3-5-12(8-10)11(2)6-7-14-9-13/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyKFTZKSUFLPMVDQ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.66
Rot. Bonds5

About 3-(3-methylphenyl)butyl formate

3-(3-methylphenyl)butyl formate (PubChem CID 175435765) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-(3-methylphenyl)butyl formate.

Molecular Properties

Compound Name3-(3-methylphenyl)butyl formate
PubChem CID175435765
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-(3-methylphenyl)butyl formate
SMILESCc1cccc(C(C)CCOC=O)c1
InChIInChI=1S/C12H16O2/c1-10-4-3-5-12(8-10)11(2)6-7-14-9-13/h3-5,8-9,11H,6-7H2,1-2H3
InChIKeyKFTZKSUFLPMVDQ-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-(3-methylphenyl)ethyl formate
CID 118679969
3-(3-methylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81019471
(2S)-2-(3-methylphenyl)propanal
CID 124547254
(2R)-2-(3-methylphenyl)propanal
CID 15372593
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-(1-hydroperoxyethyl)-3-methylbenzene
CID 131858292
4-(3-methylphenyl)pentan-2-amine
CID 64719404
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
2-(3-methoxyphenyl)propyl formate
CID 91471144

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)butyl formate?
The IUPAC name of 3-(3-methylphenyl)butyl formate (CID 175435765) is 3-(3-methylphenyl)butyl formate.
What is the SMILES notation for 3-(3-methylphenyl)butyl formate?
The canonical SMILES for 3-(3-methylphenyl)butyl formate is Cc1cccc(C(C)CCOC=O)c1.
What is the InChIKey of 3-(3-methylphenyl)butyl formate?
The InChIKey is KFTZKSUFLPMVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10-4-3-5-12(8-10)11(2)6-7-14-9-13/h3-5,8-9,11H,6-7H2,1-2H3.
What are the key properties of 3-(3-methylphenyl)butyl formate?
3-(3-methylphenyl)butyl formate has a molecular weight of 192.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)butyl formate is sourced from PubChem (CID 175435765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).