(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane

C30H50 — CID 100918373

IUPAC(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50/c1-24(2)14-11-17-26(4)19-12-18-25(3)15-9-10-16-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h14-16,19,29H,6,9-13,17-18,20-23H2,1-5,7-8H3/b25-15+,26-19+,27-16+/t29-/m1/s1
InChIKeyUVIZUYAYNKEOSX-DGZICKBDSA-N
MW410.73 g/mol
LogP10.29
Rot. Bonds12

About (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane

(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane (PubChem CID 100918373) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane.

Molecular Properties

Compound Name(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
PubChem CID100918373
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
SMILESC=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H50/c1-24(2)14-11-17-26(4)19-12-18-25(3)15-9-10-16-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h14-16,19,29H,6,9-13,17-18,20-23H2,1-5,7-8H3/b25-15+,26-19+,27-16+/t29-/m1/s1
InChIKeyUVIZUYAYNKEOSX-DGZICKBDSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
(2Z,6Z)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dien-1-ol
CID 92530225
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051
3-O-[(2E,6E)-9-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
CID 162850914
3-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]furan
CID 72726849
(1R,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966593
(1S,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966594
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 14706914
5-[3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-en-1-ol
CID 162888501
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
CID 5373709
2-[(E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-enyl]-1,4-dimethoxybenzene
CID 5373274

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane?
The IUPAC name of (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane (CID 100918373) is (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane.
What is the SMILES notation for (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane?
The canonical SMILES for (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane is C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane?
The InChIKey is UVIZUYAYNKEOSX-DGZICKBDSA-N. The full InChI is InChI=1S/C30H50/c1-24(2)14-11-17-26(4)19-12-18-25(3)15-9-10-16-27(5)21-22-29-28(6)20-13-23-30(29,7)8/h14-16,19,29H,6,9-13,17-18,20-23H2,1-5,7-8H3/b25-15+,26-19+,27-16+/t29-/m1/s1.
What are the key properties of (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane?
(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane has a molecular weight of 410.73 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane is sourced from PubChem (CID 100918373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).