2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene

C40H58 — CID 162931205

IUPAC2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
SMILESCC(C)=CC=CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58/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/h11-13,16,18-21,23-25,27,29-30H,14-15,17,22,26,28,31H2,1-10H3
InChIKeyYRMTZGJDOCHJPY-UHFFFAOYSA-N
MW538.90 g/mol
LogP13.00
Rot. Bonds14

About 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene

2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene (PubChem CID 162931205) has the molecular formula C40H58 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
PubChem CID162931205
Molecular FormulaC40H58
Molecular Weight538.90 g/mol
Exact Mass538.45
IUPAC Name2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene
SMILESCC(C)=CC=CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C40H58/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/h11-13,16,18-21,23-25,27,29-30H,14-15,17,22,26,28,31H2,1-10H3
InChIKeyYRMTZGJDOCHJPY-UHFFFAOYSA-N
XLogP13.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 513.00
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
Alpha-Carotene
CID 6419725
Torulene
CID 5281253
Axerophthene
CID 5287722
(6E)-6-((2E,4E,6E)-3,7-Dimethyl-2,4,6,8-nonatetraen-1-ylidene)-1,5,5-trimethylcyclohexene
CID 5287678
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
epsilon-Carotene
CID 446439
all-trans-alpha-Carotene
CID 4369188
Beta-Zeacarotene
CID 5280790
Cyclohexene, 1,5,5-trimethyl-6-methylene-
CID 578237

Frequently Asked Questions

What is the IUPAC name of 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene (CID 162931205) is 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene is CC(C)=CC=CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene?
The InChIKey is YRMTZGJDOCHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58/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/h11-13,16,18-21,23-25,27,29-30H,14-15,17,22,26,28,31H2,1-10H3.
What are the key properties of 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene?
2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene has a molecular weight of 538.90 g/mol, XLogP of 13.00, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,15,19,21,23-decaenyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 162931205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).