Delta-Carotene

C40H56 — CID 6384254

IUPAC6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
SMILESCC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C
InChIInChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKeyWGIYGODPCLMGQH-BXOLYSJBSA-N
MW536.90 g/mol
LogP14.60
Rot. Bonds13

About Delta-Carotene

Delta-Carotene (PubChem CID 6384254) has the molecular formula C40H56 and a molecular weight of 536.90 g/mol. Its IUPAC name is 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound NameDelta-Carotene
PubChem CID6384254
Molecular FormulaC40H56
Molecular Weight536.90 g/mol
Exact Mass536.44
IUPAC Name6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene
SMILESCC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C
InChIInChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKeyWGIYGODPCLMGQH-BXOLYSJBSA-N
XLogP14.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms40
Complexity1160

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Beta-Carotene
CID 5280489
Beta-Phellandrene
CID 11142
Alpha-Carotene
CID 6419725
Torulene
CID 5281253
Axerophthene
CID 5287722
(-)-beta-Phellandrene
CID 443161
all-trans-alpha-Carotene
CID 4369188
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
d-beta-Phellandrene
CID 442484

Frequently Asked Questions

What is the IUPAC name of Delta-Carotene?
The IUPAC name of Delta-Carotene (CID 6384254) is 6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for Delta-Carotene?
The canonical SMILES for Delta-Carotene is CC1=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C.
What is the InChIKey of Delta-Carotene?
The InChIKey is WGIYGODPCLMGQH-BXOLYSJBSA-N. The full InChI is InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+.
What are the key properties of Delta-Carotene?
Delta-Carotene has a molecular weight of 536.90 g/mol, XLogP of 14.60, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Delta-Carotene is sourced from PubChem (CID 6384254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).