2-oct-2-enyldec-4-enedioic acid

C18H30O4 — CID 123647118

IUPAC2-oct-2-enyldec-4-enedioic acid
SMILESCCCCCC=CCC(CC=CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H,19,20)(H,21,22)
InChIKeySQLYHWIGHMRFBM-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.81
Rot. Bonds14

About 2-oct-2-enyldec-4-enedioic acid

2-oct-2-enyldec-4-enedioic acid (PubChem CID 123647118) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-oct-2-enyldec-4-enedioic acid.

Molecular Properties

Compound Name2-oct-2-enyldec-4-enedioic acid
PubChem CID123647118
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-oct-2-enyldec-4-enedioic acid
SMILESCCCCCC=CCC(CC=CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H,19,20)(H,21,22)
InChIKeySQLYHWIGHMRFBM-UHFFFAOYSA-N
XLogP4.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
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

(6E,12Z)-octadeca-6,12-dienoic acid
CID 101251526
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-hexadec-8-enoic acid
CID 6430788
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of 2-oct-2-enyldec-4-enedioic acid?
The IUPAC name of 2-oct-2-enyldec-4-enedioic acid (CID 123647118) is 2-oct-2-enyldec-4-enedioic acid.
What is the SMILES notation for 2-oct-2-enyldec-4-enedioic acid?
The canonical SMILES for 2-oct-2-enyldec-4-enedioic acid is CCCCCC=CCC(CC=CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-oct-2-enyldec-4-enedioic acid?
The InChIKey is SQLYHWIGHMRFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7-8,10-11,16H,2-6,9,12-15H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-oct-2-enyldec-4-enedioic acid?
2-oct-2-enyldec-4-enedioic acid has a molecular weight of 310.43 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-2-enyldec-4-enedioic acid is sourced from PubChem (CID 123647118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).