Beta carotene

C₄₀H₅₆ — CID 5280489

About Beta carotene

Beta carotene (PubChem CID 5280489) has the molecular formula C₄₀H₅₆ and a molecular weight of 536.89 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

Molecular Properties

• Compound Name: Beta carotene
• PubChem CID: 5280489
• Molecular Formula: C₄₀H₅₆
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.44
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
• InChIKey: OENHQHLEOONYIE-JLTXGRSLSA-N
• XLogP: 12.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Beta carotene?

The IUPAC name of Beta carotene (CID 5280489) is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

What is the SMILES notation for Beta carotene?

The canonical SMILES for Beta carotene is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.

What is the InChIKey of Beta carotene?

The InChIKey is OENHQHLEOONYIE-JLTXGRSLSA-N. The full InChI is InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+.

What are the key properties of Beta carotene?

Beta carotene has a molecular weight of 536.89 g/mol, XLogP of 12.61, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Beta carotene is sourced from PubChem (CID 5280489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5280489 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 345 — approved-drug record (CC BY-SA 4.0)

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