1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene

C30H52 — CID 162436805

IUPAC1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene
SMILESC=C(CCC1C=C(CC)CC(CC)C1)C(C)C/C=C(\C)C(C)(CC)CCC=C(C)C
InChIInChI=1S/C30H52/c1-10-27-20-28(11-2)22-29(21-27)18-16-25(7)24(6)15-17-26(8)30(9,12-3)19-13-14-23(4)5/h14,17,21,24,28-29H,7,10-13,15-16,18-20,22H2,1-6,8-9H3/b26-17+
InChIKeyKISQAOADHNMQIC-YZSQISJMSA-N
MW412.75 g/mol
LogP10.23
Rot. Bonds13

About 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene

1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene (PubChem CID 162436805) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene.

Molecular Properties

Compound Name1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene
PubChem CID162436805
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene
SMILESC=C(CCC1C=C(CC)CC(CC)C1)C(C)C/C=C(\C)C(C)(CC)CCC=C(C)C
InChIInChI=1S/C30H52/c1-10-27-20-28(11-2)22-29(21-27)18-16-25(7)24(6)15-17-26(8)30(9,12-3)19-13-14-23(4)5/h14,17,21,24,28-29H,7,10-13,15-16,18-20,22H2,1-6,8-9H3/b26-17+
InChIKeyKISQAOADHNMQIC-YZSQISJMSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene?
The IUPAC name of 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene (CID 162436805) is 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene.
What is the SMILES notation for 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene?
The canonical SMILES for 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene is C=C(CCC1C=C(CC)CC(CC)C1)C(C)C/C=C(\C)C(C)(CC)CCC=C(C)C.
What is the InChIKey of 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene?
The InChIKey is KISQAOADHNMQIC-YZSQISJMSA-N. The full InChI is InChI=1S/C30H52/c1-10-27-20-28(11-2)22-29(21-27)18-16-25(7)24(6)15-17-26(8)30(9,12-3)19-13-14-23(4)5/h14,17,21,24,28-29H,7,10-13,15-16,18-20,22H2,1-6,8-9H3/b26-17+.
What are the key properties of 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene?
1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene has a molecular weight of 412.75 g/mol, XLogP of 10.23, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-3-[(6E)-8-ethyl-4,7,8,12-tetramethyl-3-methylidenetrideca-6,11-dienyl]cyclohexene is sourced from PubChem (CID 162436805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).