2,3-dimethylundecan-2-amine;pentanoic acid

C18H39NO2 — CID 173175135

IUPAC2,3-dimethylundecan-2-amine;pentanoic acid
SMILESCCCCC(=O)O.CCCCCCCCC(C)C(C)(C)N
InChIInChI=1S/C13H29N.C5H10O2/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-5(6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,6,7)
InChIKeyBKKJWSVSBBDTLR-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.37
Rot. Bonds11

About 2,3-dimethylundecan-2-amine;pentanoic acid

2,3-dimethylundecan-2-amine;pentanoic acid (PubChem CID 173175135) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is 2,3-dimethylundecan-2-amine;pentanoic acid.

Molecular Properties

Compound Name2,3-dimethylundecan-2-amine;pentanoic acid
PubChem CID173175135
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Name2,3-dimethylundecan-2-amine;pentanoic acid
SMILESCCCCC(=O)O.CCCCCCCCC(C)C(C)(C)N
InChIInChI=1S/C13H29N.C5H10O2/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-5(6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,6,7)
InChIKeyBKKJWSVSBBDTLR-UHFFFAOYSA-N
XLogP5.37
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylnonan-2-amine;hexanoic acid
CID 173175130
2,3-dimethyldecan-2-amine;propanoic acid
CID 173175223
2,3-dimethylhexan-2-amine;hexanoic acid
CID 173175162
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
2,3-dimethylhexadecan-2-amine
CID 87479269
2,3-dimethylbutan-2-amine;octanoic acid
CID 173175161
2,3-dimethylnonan-2-amine;hydrofluoride
CID 173042328
icosane;pentanoic acid
CID 159151393
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
8-methylhexadecanoic acid
CID 5312298

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylundecan-2-amine;pentanoic acid?
The IUPAC name of 2,3-dimethylundecan-2-amine;pentanoic acid (CID 173175135) is 2,3-dimethylundecan-2-amine;pentanoic acid.
What is the SMILES notation for 2,3-dimethylundecan-2-amine;pentanoic acid?
The canonical SMILES for 2,3-dimethylundecan-2-amine;pentanoic acid is CCCCC(=O)O.CCCCCCCCC(C)C(C)(C)N.
What is the InChIKey of 2,3-dimethylundecan-2-amine;pentanoic acid?
The InChIKey is BKKJWSVSBBDTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C5H10O2/c1-5-6-7-8-9-10-11-12(2)13(3,4)14;1-2-3-4-5(6)7/h12H,5-11,14H2,1-4H3;2-4H2,1H3,(H,6,7).
What are the key properties of 2,3-dimethylundecan-2-amine;pentanoic acid?
2,3-dimethylundecan-2-amine;pentanoic acid has a molecular weight of 301.52 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylundecan-2-amine;pentanoic acid is sourced from PubChem (CID 173175135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).