heptylbenzene;3-methylbutanoic acid

C18H30O2 — CID 155109045

IUPACheptylbenzene;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CCCCCCCc1ccccc1
InChIInChI=1S/C13H20.C5H10O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-4(2)3-5(6)7/h6,8-9,11-12H,2-5,7,10H2,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyLKKNOMGIWQAURI-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.32
Rot. Bonds8

About heptylbenzene;3-methylbutanoic acid

heptylbenzene;3-methylbutanoic acid (PubChem CID 155109045) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is heptylbenzene;3-methylbutanoic acid.

Molecular Properties

Compound Nameheptylbenzene;3-methylbutanoic acid
PubChem CID155109045
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameheptylbenzene;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CCCCCCCc1ccccc1
InChIInChI=1S/C13H20.C5H10O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-4(2)3-5(6)7/h6,8-9,11-12H,2-5,7,10H2,1H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyLKKNOMGIWQAURI-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
2-fluoroacetic acid;nonylbenzene
CID 162096715
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of heptylbenzene;3-methylbutanoic acid?
The IUPAC name of heptylbenzene;3-methylbutanoic acid (CID 155109045) is heptylbenzene;3-methylbutanoic acid.
What is the SMILES notation for heptylbenzene;3-methylbutanoic acid?
The canonical SMILES for heptylbenzene;3-methylbutanoic acid is CC(C)CC(=O)O.CCCCCCCc1ccccc1.
What is the InChIKey of heptylbenzene;3-methylbutanoic acid?
The InChIKey is LKKNOMGIWQAURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C5H10O2/c1-2-3-4-5-7-10-13-11-8-6-9-12-13;1-4(2)3-5(6)7/h6,8-9,11-12H,2-5,7,10H2,1H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of heptylbenzene;3-methylbutanoic acid?
heptylbenzene;3-methylbutanoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptylbenzene;3-methylbutanoic acid is sourced from PubChem (CID 155109045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).