N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid

C27H53NO2 — CID 173189074

IUPACN,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCN(CCC)CCC
InChIInChI=1S/C18H32O2.C9H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10(8-5-2)9-6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-9H2,1-3H3/b7-6-,10-9-;
InChIKeyBSGKOCUMQQOMSX-NBTZWHCOSA-N
MW423.73 g/mol
LogP8.40
Rot. Bonds20

About N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid

N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid (PubChem CID 173189074) has the molecular formula C27H53NO2 and a molecular weight of 423.73 g/mol. Its IUPAC name is N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid.

Molecular Properties

Compound NameN,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
PubChem CID173189074
Molecular FormulaC27H53NO2
Molecular Weight423.73 g/mol
Exact Mass423.41
IUPAC NameN,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCN(CCC)CCC
InChIInChI=1S/C18H32O2.C9H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10(8-5-2)9-6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-9H2,1-3H3/b7-6-,10-9-;
InChIKeyBSGKOCUMQQOMSX-NBTZWHCOSA-N
XLogP8.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.73
LogP ≤ 58.40
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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Related Compounds

N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
octacosa-10,13,16-trienoic acid
CID 169277248
heptacosa-14,17-dienoic acid
CID 169276989
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492

Frequently Asked Questions

What is the IUPAC name of N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The IUPAC name of N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid (CID 173189074) is N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid.
What is the SMILES notation for N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The canonical SMILES for N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCN(CCC)CCC.
What is the InChIKey of N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid?
The InChIKey is BSGKOCUMQQOMSX-NBTZWHCOSA-N. The full InChI is InChI=1S/C18H32O2.C9H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-10(8-5-2)9-6-3/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);4-9H2,1-3H3/b7-6-,10-9-;.
What are the key properties of N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid?
N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid has a molecular weight of 423.73 g/mol, XLogP of 8.40, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropylpropan-1-amine;(9Z,12Z)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 173189074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).