2-methylhexanoic acid;2-methylhexan-1-ol

C14H30O3 — CID 91342233

IUPAC2-methylhexanoic acid;2-methylhexan-1-ol
SMILESCCCCC(C)C(=O)O.CCCCC(C)CO
InChIInChI=1S/C7H14O2.C7H16O/c1-3-4-5-6(2)7(8)9;1-3-4-5-7(2)6-8/h6H,3-5H2,1-2H3,(H,8,9);7-8H,3-6H2,1-2H3
InChIKeyLBAFSNDQFBUPLV-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.70
Rot. Bonds8

About 2-methylhexanoic acid;2-methylhexan-1-ol

2-methylhexanoic acid;2-methylhexan-1-ol (PubChem CID 91342233) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-methylhexanoic acid;2-methylhexan-1-ol.

Molecular Properties

Compound Name2-methylhexanoic acid;2-methylhexan-1-ol
PubChem CID91342233
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name2-methylhexanoic acid;2-methylhexan-1-ol
SMILESCCCCC(C)C(=O)O.CCCCC(C)CO
InChIInChI=1S/C7H14O2.C7H16O/c1-3-4-5-6(2)7(8)9;1-3-4-5-7(2)6-8/h6H,3-5H2,1-2H3,(H,8,9);7-8H,3-6H2,1-2H3
InChIKeyLBAFSNDQFBUPLV-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

calcium;hydride;2-methylhexanoic acid
CID 173227921
2-methylhexan-1-ol
CID 159157237
2,11-dimethylhexadecanoic acid
CID 22251936
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2,15-dimethyloctadecanoic acid
CID 22251958
2,5-dimethylhexadecanoic acid
CID 22251811
2,10-dimethyltridecanoic acid
CID 22251986
9-(hydroxymethyl)-2-methyloctadecanoic acid
CID 54108308
2-methyloctanoic acid chloride
CID 86745562
(2R,6R)-2,6-dimethyloctanoic acid
CID 100977919
6-amino-2-methylhexanoic acid;2-methylhexanoic acid
CID 157205316

Frequently Asked Questions

What is the IUPAC name of 2-methylhexanoic acid;2-methylhexan-1-ol?
The IUPAC name of 2-methylhexanoic acid;2-methylhexan-1-ol (CID 91342233) is 2-methylhexanoic acid;2-methylhexan-1-ol.
What is the SMILES notation for 2-methylhexanoic acid;2-methylhexan-1-ol?
The canonical SMILES for 2-methylhexanoic acid;2-methylhexan-1-ol is CCCCC(C)C(=O)O.CCCCC(C)CO.
What is the InChIKey of 2-methylhexanoic acid;2-methylhexan-1-ol?
The InChIKey is LBAFSNDQFBUPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H16O/c1-3-4-5-6(2)7(8)9;1-3-4-5-7(2)6-8/h6H,3-5H2,1-2H3,(H,8,9);7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylhexanoic acid;2-methylhexan-1-ol?
2-methylhexanoic acid;2-methylhexan-1-ol has a molecular weight of 246.39 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexanoic acid;2-methylhexan-1-ol is sourced from PubChem (CID 91342233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).