2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane

C26H38 — CID 145154036

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane
SMILESC#CCC(=C)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC
InChIInChI=1S/C24H32.C2H6/c1-8-11-20(3)18-21(4)13-9-12-19(2)15-16-23-22(5)14-10-17-24(23,6)7;1-2/h1,9,12-13,15-16,18H,3,10-11,14,17H2,2,4-7H3;1-2H3/b13-9+,16-15+,19-12+,21-18+;
InChIKeySXZGZZRCFBDTBY-XLKDMYCWSA-N
MW350.59 g/mol
LogP8.12
Rot. Bonds6

About 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane

2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane (PubChem CID 145154036) has the molecular formula C26H38 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane
PubChem CID145154036
Molecular FormulaC26H38
Molecular Weight350.59 g/mol
Exact Mass350.30
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane
SMILESC#CCC(=C)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC
InChIInChI=1S/C24H32.C2H6/c1-8-11-20(3)18-21(4)13-9-12-19(2)15-16-23-22(5)14-10-17-24(23,6)7;1-2/h1,9,12-13,15-16,18H,3,10-11,14,17H2,2,4-7H3;1-2H3/b13-9+,16-15+,19-12+,21-18+;
InChIKeySXZGZZRCFBDTBY-XLKDMYCWSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane with MolForge

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Related Compounds

(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-amine
CID 171500349
1,3,3-trimethyl-2-[(1Z,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
CID 54612003
1,3,3-trimethyl-2-[(1E,3E,5E,7E)-3,7,10-trimethyl-9-methylideneundeca-1,3,5,7-tetraenyl]cyclohexene
CID 167584948
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane (CID 145154036) is 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane is C#CCC(=C)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane?
The InChIKey is SXZGZZRCFBDTBY-XLKDMYCWSA-N. The full InChI is InChI=1S/C24H32.C2H6/c1-8-11-20(3)18-21(4)13-9-12-19(2)15-16-23-22(5)14-10-17-24(23,6)7;1-2/h1,9,12-13,15-16,18H,3,10-11,14,17H2,2,4-7H3;1-2H3/b13-9+,16-15+,19-12+,21-18+;.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane?
2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane has a molecular weight of 350.59 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyl-9-methylidenedodeca-1,3,5,7-tetraen-11-ynyl]-1,3,3-trimethylcyclohexene;ethane is sourced from PubChem (CID 145154036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).