heptane;2-methylheptadecanoic acid

C25H52O2 — CID 175511035

IUPACheptane;2-methylheptadecanoic acid
SMILESCCCCCCC.CCCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C18H36O2.C7H16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20;1-3-5-7-6-4-2/h17H,3-16H2,1-2H3,(H,19,20);3-7H2,1-2H3
InChIKeyHBRUOCXRNOJZNI-UHFFFAOYSA-N
MW384.69 g/mol
LogP9.17
Rot. Bonds19

About heptane;2-methylheptadecanoic acid

heptane;2-methylheptadecanoic acid (PubChem CID 175511035) has the molecular formula C25H52O2 and a molecular weight of 384.69 g/mol. Its IUPAC name is heptane;2-methylheptadecanoic acid.

Molecular Properties

Compound Nameheptane;2-methylheptadecanoic acid
PubChem CID175511035
Molecular FormulaC25H52O2
Molecular Weight384.69 g/mol
Exact Mass384.40
IUPAC Nameheptane;2-methylheptadecanoic acid
SMILESCCCCCCC.CCCCCCCCCCCCCCCC(C)C(=O)O
InChIInChI=1S/C18H36O2.C7H16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20;1-3-5-7-6-4-2/h17H,3-16H2,1-2H3,(H,19,20);3-7H2,1-2H3
InChIKeyHBRUOCXRNOJZNI-UHFFFAOYSA-N
XLogP9.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.17
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

2-methyloctanoic acid chloride
CID 86745562
methanol;2-methylheptanoic acid
CID 174821979
2,9,10-trimethyloctadecanoic acid
CID 14298664
2,11-dimethylhexadecanoic acid
CID 22251936
2,5-dimethylhexadecanoic acid
CID 22251811
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
2-methyloctadecanoic acid;N-methyl-N-octadecyloctadecan-1-amine
CID 173165058
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776
2-methylheptadecanoic acid;16-methylheptadecanoic acid
CID 158902500
2,15-dimethyloctadecanoic acid
CID 22251958
2-(dideuteriomethyl)nonanoic acid
CID 175961582

Frequently Asked Questions

What is the IUPAC name of heptane;2-methylheptadecanoic acid?
The IUPAC name of heptane;2-methylheptadecanoic acid (CID 175511035) is heptane;2-methylheptadecanoic acid.
What is the SMILES notation for heptane;2-methylheptadecanoic acid?
The canonical SMILES for heptane;2-methylheptadecanoic acid is CCCCCCC.CCCCCCCCCCCCCCCC(C)C(=O)O.
What is the InChIKey of heptane;2-methylheptadecanoic acid?
The InChIKey is HBRUOCXRNOJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C7H16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20;1-3-5-7-6-4-2/h17H,3-16H2,1-2H3,(H,19,20);3-7H2,1-2H3.
What are the key properties of heptane;2-methylheptadecanoic acid?
heptane;2-methylheptadecanoic acid has a molecular weight of 384.69 g/mol, XLogP of 9.17, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;2-methylheptadecanoic acid is sourced from PubChem (CID 175511035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).