2-[(E)-tetradec-1-enyl]butanedioic acid

C18H32O4 — CID 6365756

IUPAC2-[(E)-tetradec-1-enyl]butanedioic acid
SMILESCCCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22)/b14-13+
InChIKeyPFBBCIYIKJWDIN-BUHFOSPRSA-N
MW312.45 g/mol
LogP5.03
Rot. Bonds15

About 2-[(E)-tetradec-1-enyl]butanedioic acid

2-[(E)-tetradec-1-enyl]butanedioic acid (PubChem CID 6365756) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(E)-tetradec-1-enyl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-tetradec-1-enyl]butanedioic acid
PubChem CID6365756
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-[(E)-tetradec-1-enyl]butanedioic acid
SMILESCCCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22)/b14-13+
InChIKeyPFBBCIYIKJWDIN-BUHFOSPRSA-N
XLogP5.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-tetradec-1-enyl]butanedioic acid?
The IUPAC name of 2-[(E)-tetradec-1-enyl]butanedioic acid (CID 6365756) is 2-[(E)-tetradec-1-enyl]butanedioic acid.
What is the SMILES notation for 2-[(E)-tetradec-1-enyl]butanedioic acid?
The canonical SMILES for 2-[(E)-tetradec-1-enyl]butanedioic acid is CCCCCCCCCCCC/C=C/C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-tetradec-1-enyl]butanedioic acid?
The InChIKey is PFBBCIYIKJWDIN-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22)15-17(19)20/h13-14,16H,2-12,15H2,1H3,(H,19,20)(H,21,22)/b14-13+.
What are the key properties of 2-[(E)-tetradec-1-enyl]butanedioic acid?
2-[(E)-tetradec-1-enyl]butanedioic acid has a molecular weight of 312.45 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-tetradec-1-enyl]butanedioic acid is sourced from PubChem (CID 6365756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).