(E)-3-formyl-4-heptyltridec-5-enoic acid

C21H38O3 — CID 142420349

IUPAC(E)-3-formyl-4-heptyltridec-5-enoic acid
SMILESCCCCCCC/C=C/C(CCCCCCC)C(C=O)CC(=O)O
InChIInChI=1S/C21H38O3/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(18-22)17-21(23)24/h14,16,18-20H,3-13,15,17H2,1-2H3,(H,23,24)/b16-14+
InChIKeyQFYWZQABWHVIPP-JQIJEIRASA-N
MW338.53 g/mol
LogP6.17
Rot. Bonds17

About (E)-3-formyl-4-heptyltridec-5-enoic acid

(E)-3-formyl-4-heptyltridec-5-enoic acid (PubChem CID 142420349) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (E)-3-formyl-4-heptyltridec-5-enoic acid.

Molecular Properties

Compound Name(E)-3-formyl-4-heptyltridec-5-enoic acid
PubChem CID142420349
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(E)-3-formyl-4-heptyltridec-5-enoic acid
SMILESCCCCCCC/C=C/C(CCCCCCC)C(C=O)CC(=O)O
InChIInChI=1S/C21H38O3/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(18-22)17-21(23)24/h14,16,18-20H,3-13,15,17H2,1-2H3,(H,23,24)/b16-14+
InChIKeyQFYWZQABWHVIPP-JQIJEIRASA-N
XLogP6.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 56.17
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

9,10-dioctyloctadeca-7,11-diene
CID 173120989
(2R)-2-[(E,1S)-1-hydroxyhex-2-enyl]decanal
CID 10800967
3-methyloctadec-9-enoic acid
CID 57233638
2-tetradec-1-enylbutanedioic acid
CID 3018655
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
2-tetracos-1-enylbutanedioic acid
CID 123737122
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z)-3-methyldec-4-enoic acid
CID 131751127
(Z,3R)-3-methyldec-4-enoic acid
CID 162918439
3-methyldec-4-enoic acid
CID 579940
(5Z,8R,9R,10E)-9-ethyl-8-formylheptadeca-5,10-dienoic acid
CID 142882056

Frequently Asked Questions

What is the IUPAC name of (E)-3-formyl-4-heptyltridec-5-enoic acid?
The IUPAC name of (E)-3-formyl-4-heptyltridec-5-enoic acid (CID 142420349) is (E)-3-formyl-4-heptyltridec-5-enoic acid.
What is the SMILES notation for (E)-3-formyl-4-heptyltridec-5-enoic acid?
The canonical SMILES for (E)-3-formyl-4-heptyltridec-5-enoic acid is CCCCCCC/C=C/C(CCCCCCC)C(C=O)CC(=O)O.
What is the InChIKey of (E)-3-formyl-4-heptyltridec-5-enoic acid?
The InChIKey is QFYWZQABWHVIPP-JQIJEIRASA-N. The full InChI is InChI=1S/C21H38O3/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(18-22)17-21(23)24/h14,16,18-20H,3-13,15,17H2,1-2H3,(H,23,24)/b16-14+.
What are the key properties of (E)-3-formyl-4-heptyltridec-5-enoic acid?
(E)-3-formyl-4-heptyltridec-5-enoic acid has a molecular weight of 338.53 g/mol, XLogP of 6.17, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-formyl-4-heptyltridec-5-enoic acid is sourced from PubChem (CID 142420349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).