7-ethoxycarbonyl-2-pentyldodec-4-enoic acid

C20H36O4 — CID 71386217

IUPAC7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
SMILESCCCCCC(CC=CCC(CCCCC)C(=O)OCC)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-7-9-13-17(19(21)22)14-11-12-16-18(15-10-8-5-2)20(23)24-6-3/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,21,22)
InChIKeyNNNRAOSFDQJQPQ-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.36
Rot. Bonds15

About 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid

7-ethoxycarbonyl-2-pentyldodec-4-enoic acid (PubChem CID 71386217) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid.

Molecular Properties

Compound Name7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
PubChem CID71386217
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
SMILESCCCCCC(CC=CCC(CCCCC)C(=O)OCC)C(=O)O
InChIInChI=1S/C20H36O4/c1-4-7-9-13-17(19(21)22)14-11-12-16-18(15-10-8-5-2)20(23)24-6-3/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,21,22)
InChIKeyNNNRAOSFDQJQPQ-UHFFFAOYSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Chaulmoogric Acid
CID 441446
13-(Cyclopent-2-Enyl)Tridecanoic Acid
CID 72853
Keyhole limpet hemocyanin
CID 168009928
Dilinoleic acid
CID 232568
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028

Frequently Asked Questions

What is the IUPAC name of 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid?
The IUPAC name of 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid (CID 71386217) is 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid.
What is the SMILES notation for 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid?
The canonical SMILES for 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid is CCCCCC(CC=CCC(CCCCC)C(=O)OCC)C(=O)O.
What is the InChIKey of 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid?
The InChIKey is NNNRAOSFDQJQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-7-9-13-17(19(21)22)14-11-12-16-18(15-10-8-5-2)20(23)24-6-3/h11-12,17-18H,4-10,13-16H2,1-3H3,(H,21,22).
What are the key properties of 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid?
7-ethoxycarbonyl-2-pentyldodec-4-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.36, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxycarbonyl-2-pentyldodec-4-enoic acid is sourced from PubChem (CID 71386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).