N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid

C30H61NO2 — CID 129011852

IUPACN,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10-13(11-8-5-2)12-9-6-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-12H2,1-3H3/b10-9-;
InChIKeyPHFYGNBGKAPJBV-KVVVOXFISA-N
MW467.82 g/mol
LogP9.80
Rot. Bonds24

About N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid

N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid (PubChem CID 129011852) has the molecular formula C30H61NO2 and a molecular weight of 467.82 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid
PubChem CID129011852
Molecular FormulaC30H61NO2
Molecular Weight467.82 g/mol
Exact Mass467.47
IUPAC NameN,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10-13(11-8-5-2)12-9-6-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-12H2,1-3H3/b10-9-;
InChIKeyPHFYGNBGKAPJBV-KVVVOXFISA-N
XLogP9.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.82
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid (CID 129011852) is N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCN(CCCC)CCCC.
What is the InChIKey of N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid?
The InChIKey is PHFYGNBGKAPJBV-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10-13(11-8-5-2)12-9-6-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-12H2,1-3H3/b10-9-;.
What are the key properties of N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid?
N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid has a molecular weight of 467.82 g/mol, XLogP of 9.80, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 129011852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).