2-butylhexanoic acid;N,N-dimethylformamide

C13H27NO3 — CID 19350390

IUPAC2-butylhexanoic acid;N,N-dimethylformamide
SMILESCCCCC(CCCC)C(=O)O.CN(C)C=O
InChIInChI=1S/C10H20O2.C3H7NO/c1-3-5-7-9(10(11)12)8-6-4-2;1-4(2)3-5/h9H,3-8H2,1-2H3,(H,11,12);3H,1-2H3
InChIKeyCREBVVUHVHTMRM-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.77
Rot. Bonds8

About 2-butylhexanoic acid;N,N-dimethylformamide

2-butylhexanoic acid;N,N-dimethylformamide (PubChem CID 19350390) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-butylhexanoic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name2-butylhexanoic acid;N,N-dimethylformamide
PubChem CID19350390
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-butylhexanoic acid;N,N-dimethylformamide
SMILESCCCCC(CCCC)C(=O)O.CN(C)C=O
InChIInChI=1S/C10H20O2.C3H7NO/c1-3-5-7-9(10(11)12)8-6-4-2;1-4(2)3-5/h9H,3-8H2,1-2H3,(H,11,12);3H,1-2H3
InChIKeyCREBVVUHVHTMRM-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-butyldecanoic acid
CID 98176194
CID 87702087
CID 87702087
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
(2S)-2-heptyldecanoic acid
CID 171991627
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 2-butylhexanoic acid;N,N-dimethylformamide?
The IUPAC name of 2-butylhexanoic acid;N,N-dimethylformamide (CID 19350390) is 2-butylhexanoic acid;N,N-dimethylformamide.
What is the SMILES notation for 2-butylhexanoic acid;N,N-dimethylformamide?
The canonical SMILES for 2-butylhexanoic acid;N,N-dimethylformamide is CCCCC(CCCC)C(=O)O.CN(C)C=O.
What is the InChIKey of 2-butylhexanoic acid;N,N-dimethylformamide?
The InChIKey is CREBVVUHVHTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C3H7NO/c1-3-5-7-9(10(11)12)8-6-4-2;1-4(2)3-5/h9H,3-8H2,1-2H3,(H,11,12);3H,1-2H3.
What are the key properties of 2-butylhexanoic acid;N,N-dimethylformamide?
2-butylhexanoic acid;N,N-dimethylformamide has a molecular weight of 245.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylhexanoic acid;N,N-dimethylformamide is sourced from PubChem (CID 19350390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).