(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal

C30H54O3 — CID 175736051

IUPAC(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
SMILESCC=CC/C=C/CCCCCCCC=O.CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O2.C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6H,2-4,7-15H2,1H3,(H,17,18);2-3,5-6,14H,4,7-13H2,1H3/b6-5-;3-2?,6-5+
InChIKeyTWUXCKQZSJHWBU-OBEFOERTSA-N
MW462.76 g/mol
LogP9.77
Rot. Bonds23

About (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal

(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal (PubChem CID 175736051) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal.

Molecular Properties

Compound Name(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
PubChem CID175736051
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal
SMILESCC=CC/C=C/CCCCCCCC=O.CCCC/C=C\CCCCCCCCCC(=O)O
InChIInChI=1S/C16H30O2.C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6H,2-4,7-15H2,1H3,(H,17,18);2-3,5-6,14H,4,7-13H2,1H3/b6-5-;3-2?,6-5+
InChIKeyTWUXCKQZSJHWBU-OBEFOERTSA-N
XLogP9.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetracosa-16,19-dienoic acid
CID 169277269
(10E,13E)-octadeca-10,13-dienoic acid
CID 22457197
(8Z,11Z,14Z)-nonadeca-8,11,14-trienoic acid
CID 127257850
formic acid;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 175479222
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
nonacosa-21,24,27-trienoic acid
CID 169276996
(6E,9E,12E,15E)-icosa-6,9,12,15-tetraenoic acid
CID 14746867
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
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

Frequently Asked Questions

What is the IUPAC name of (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal?
The IUPAC name of (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal (CID 175736051) is (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal.
What is the SMILES notation for (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal?
The canonical SMILES for (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal is CC=CC/C=C/CCCCCCCC=O.CCCC/C=C\CCCCCCCCCC(=O)O.
What is the InChIKey of (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal?
The InChIKey is TWUXCKQZSJHWBU-OBEFOERTSA-N. The full InChI is InChI=1S/C16H30O2.C14H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6H,2-4,7-15H2,1H3,(H,17,18);2-3,5-6,14H,4,7-13H2,1H3/b6-5-;3-2?,6-5+.
What are the key properties of (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal?
(Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal has a molecular weight of 462.76 g/mol, XLogP of 9.77, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-11-enoic acid;(9E)-tetradeca-9,12-dienal is sourced from PubChem (CID 175736051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).