(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid

C20H34O3 — CID 142882056

IUPAC(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid
SMILESCCCCCC/C=C/C(CC)[C@H](C=O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O3/c1-3-5-6-7-8-11-14-18(4-2)19(17-21)15-12-9-10-13-16-20(22)23/h9,11-12,14,17-19H,3-8,10,13,15-16H2,1-2H3,(H,22,23)/b12-9-,14-11+/t18?,19-/m0/s1
InChIKeyWVQFCKWDRLQMGB-ZITSICCVSA-N
MW322.49 g/mol
LogP5.56
Rot. Bonds15

About (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid

(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid (PubChem CID 142882056) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid.

Molecular Properties

Compound Name(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid
PubChem CID142882056
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid
SMILESCCCCCC/C=C/C(CC)[C@H](C=O)C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O3/c1-3-5-6-7-8-11-14-18(4-2)19(17-21)15-12-9-10-13-16-20(22)23/h9,11-12,14,17-19H,3-8,10,13,15-16H2,1-2H3,(H,22,23)/b12-9-,14-11+/t18?,19-/m0/s1
InChIKeyWVQFCKWDRLQMGB-ZITSICCVSA-N
XLogP5.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.56
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'}

Analyze (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid with MolForge

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Related Compounds

(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
(5E,9E,23E)-nonacosa-5,9,23-trienoic acid
CID 15613193
(5Z,9Z)-triaconta-5,9-dienoic acid
CID 14753662
(5Z,9Z)-heptacosa-5,9-dienoic acid
CID 44567153
(5E,9E)-hexacosa-5,9-dienoic acid
CID 5312573
(5E,9E)-triaconta-5,9-dienoic acid
CID 14753661
(Z)-hexadec-9-enoic acid;hydrochloride
CID 88612066
(5Z,8R,9R,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid
CID 171122432
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid?
The IUPAC name of (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid (CID 142882056) is (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid.
What is the SMILES notation for (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid?
The canonical SMILES for (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid is CCCCCC/C=C/C(CC)[C@H](C=O)C/C=C\CCCC(=O)O.
What is the InChIKey of (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid?
The InChIKey is WVQFCKWDRLQMGB-ZITSICCVSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-5-6-7-8-11-14-18(4-2)19(17-21)15-12-9-10-13-16-20(22)23/h9,11-12,14,17-19H,3-8,10,13,15-16H2,1-2H3,(H,22,23)/b12-9-,14-11+/t18?,19-/m0/s1.
What are the key properties of (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid?
(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.56, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid is sourced from PubChem (CID 142882056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).