heptane;3-methylbutyl acetate

C14H30O2 — CID 89407384

IUPACheptane;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCCCC
InChIInChI=1S/C7H14O2.C7H16/c1-6(2)4-5-9-7(3)8;1-3-5-7-6-4-2/h6H,4-5H2,1-3H3;3-7H2,1-2H3
InChIKeyBGHHEZXOMKZYON-UHFFFAOYSA-N
MW230.39 g/mol
LogP4.57
Rot. Bonds7

About heptane;3-methylbutyl acetate

heptane;3-methylbutyl acetate (PubChem CID 89407384) has the molecular formula C14H30O2 and a molecular weight of 230.39 g/mol. Its IUPAC name is heptane;3-methylbutyl acetate.

Molecular Properties

Compound Nameheptane;3-methylbutyl acetate
PubChem CID89407384
Molecular FormulaC14H30O2
Molecular Weight230.39 g/mol
Exact Mass230.22
IUPAC Nameheptane;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCCCC
InChIInChI=1S/C7H14O2.C7H16/c1-6(2)4-5-9-7(3)8;1-3-5-7-6-4-2/h6H,4-5H2,1-3H3;3-7H2,1-2H3
InChIKeyBGHHEZXOMKZYON-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptane;3-methylbutyl 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

butan-1-ol;3-methylbutyl acetate
CID 159919407
calcium;3-methylbutyl acetate;bis(octadecanoate)
CID 174809454
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
3-methylbutyl acetate;oxophosphanium
CID 159706016
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
3-methylbutyl nonadecanoate
CID 139899156
butyl acetate;3-methylbutan-1-ol
CID 160765473
octane;propyl acetate
CID 174786724
2-acetyloxyethyl acetate;hexane
CID 137406148
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965

Frequently Asked Questions

What is the IUPAC name of heptane;3-methylbutyl acetate?
The IUPAC name of heptane;3-methylbutyl acetate (CID 89407384) is heptane;3-methylbutyl acetate.
What is the SMILES notation for heptane;3-methylbutyl acetate?
The canonical SMILES for heptane;3-methylbutyl acetate is CC(=O)OCCC(C)C.CCCCCCC.
What is the InChIKey of heptane;3-methylbutyl acetate?
The InChIKey is BGHHEZXOMKZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H16/c1-6(2)4-5-9-7(3)8;1-3-5-7-6-4-2/h6H,4-5H2,1-3H3;3-7H2,1-2H3.
What are the key properties of heptane;3-methylbutyl acetate?
heptane;3-methylbutyl acetate has a molecular weight of 230.39 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;3-methylbutyl acetate is sourced from PubChem (CID 89407384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).