(1814C)octatriaconta-23,26,29,32-tetraen-18-one

C38H68O — CID 54210410

IUPAC(1814C)octatriaconta-23,26,29,32-tetraen-18-one
SMILESCCCCCC=CCC=CCC=CCC=CCCCC[14C](=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/i38+2
InChIKeyVQFYXZIGCZPGIF-GEISPHRYSA-N
MW542.95 g/mol
LogP13.35
Rot. Bonds31

About (1814C)octatriaconta-23,26,29,32-tetraen-18-one

(1814C)octatriaconta-23,26,29,32-tetraen-18-one (PubChem CID 54210410) has the molecular formula C38H68O and a molecular weight of 542.95 g/mol. Its IUPAC name is (1814C)octatriaconta-23,26,29,32-tetraen-18-one.

Molecular Properties

Compound Name(1814C)octatriaconta-23,26,29,32-tetraen-18-one
PubChem CID54210410
Molecular FormulaC38H68O
Molecular Weight542.95 g/mol
Exact Mass542.53
IUPAC Name(1814C)octatriaconta-23,26,29,32-tetraen-18-one
SMILESCCCCCC=CCC=CCC=CCC=CCCCC[14C](=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H68O/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/i38+2
InChIKeyVQFYXZIGCZPGIF-GEISPHRYSA-N
XLogP13.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.95
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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(6Z,9Z)-pentacosa-6,9-diene
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(4Z,7Z)-hexadeca-4,7-diene
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heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
docosa-4,7,11-triene
CID 141035180
hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
henicosa-3,6-diene
CID 72727393

Frequently Asked Questions

What is the IUPAC name of (1814C)octatriaconta-23,26,29,32-tetraen-18-one?
The IUPAC name of (1814C)octatriaconta-23,26,29,32-tetraen-18-one (CID 54210410) is (1814C)octatriaconta-23,26,29,32-tetraen-18-one.
What is the SMILES notation for (1814C)octatriaconta-23,26,29,32-tetraen-18-one?
The canonical SMILES for (1814C)octatriaconta-23,26,29,32-tetraen-18-one is CCCCCC=CCC=CCC=CCC=CCCCC[14C](=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (1814C)octatriaconta-23,26,29,32-tetraen-18-one?
The InChIKey is VQFYXZIGCZPGIF-GEISPHRYSA-N. The full InChI is InChI=1S/C38H68O/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/i38+2.
What are the key properties of (1814C)octatriaconta-23,26,29,32-tetraen-18-one?
(1814C)octatriaconta-23,26,29,32-tetraen-18-one has a molecular weight of 542.95 g/mol, XLogP of 13.35, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1814C)octatriaconta-23,26,29,32-tetraen-18-one is sourced from PubChem (CID 54210410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).