cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane

C29H52 — CID 91452398

IUPACcis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane
SMILESCC=C(CC)C1C[C@@H](C)C(C2[C@H](C)C/C(=C/[C@@H](C)CCCCC)C[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C29H52/c1-9-12-13-14-20(4)15-25-16-21(5)28(22(6)17-25)29-23(7)18-27(19-24(29)8)26(10-2)11-3/h10,15,20-24,27-29H,9,11-14,16-19H2,1-8H3/b25-15-,26-10?/t20-,21+,22-,23-,24+,27?,28?,29?/m0/s1
InChIKeyDYFKDTXQBJEAOA-RQWLZNGBSA-N
MW400.74 g/mol
LogP9.47
Rot. Bonds8

About cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane

cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane (PubChem CID 91452398) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane.

Molecular Properties

Compound Namecis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane
PubChem CID91452398
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Namecis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane
SMILESCC=C(CC)C1C[C@@H](C)C(C2[C@H](C)C/C(=C/[C@@H](C)CCCCC)C[C@@H]2C)[C@@H](C)C1
InChIInChI=1S/C29H52/c1-9-12-13-14-20(4)15-25-16-21(5)28(22(6)17-25)29-23(7)18-27(19-24(29)8)26(10-2)11-3/h10,15,20-24,27-29H,9,11-14,16-19H2,1-8H3/b25-15-,26-10?/t20-,21+,22-,23-,24+,27?,28?,29?/m0/s1
InChIKeyDYFKDTXQBJEAOA-RQWLZNGBSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 59.47
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'}

Analyze cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane with MolForge

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Related Compounds

1-heptan-2-yl-2-methylcyclopropane
CID 91084036
(6Z,8S,8aS)-8-methyl-6-[(2R)-2-methyloctylidene]-1,2,3,5,7,8a-hexahydroindolizin-8-ol
CID 10356275
(E)-4-methylicos-2-ene
CID 166512402
1,2-dimethyl-3-(2-methylheptyl)cyclobutane
CID 123911286
1-methyl-2-(2-methyloctan-3-yl)cyclopropane
CID 123773820
1-[3-ethyl-2,4,6-trimethyl-5-(4-methyloctyl)tridecyl]-2-methylcyclopropane
CID 123398871
2,4-dimethyldec-2-ene
CID 522542
4-methylnon-2-en-2-yl propanoate
CID 86616919
1-methyl-2-(3-methylnonan-4-yl)cyclopropane
CID 91046160
(2S,6S)-6-hydroxy-2-methyldodecanal
CID 101186421
2-methyldodecanal
CID 87784106
1,1-dibromo-3-methylnon-1-ene
CID 135202124

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane?
The IUPAC name of cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane (CID 91452398) is cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane.
What is the SMILES notation for cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane?
The canonical SMILES for cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane is CC=C(CC)C1C[C@@H](C)C(C2[C@H](C)C/C(=C/[C@@H](C)CCCCC)C[C@@H]2C)[C@@H](C)C1.
What is the InChIKey of cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane?
The InChIKey is DYFKDTXQBJEAOA-RQWLZNGBSA-N. The full InChI is InChI=1S/C29H52/c1-9-12-13-14-20(4)15-25-16-21(5)28(22(6)17-25)29-23(7)18-27(19-24(29)8)26(10-2)11-3/h10,15,20-24,27-29H,9,11-14,16-19H2,1-8H3/b25-15-,26-10?/t20-,21+,22-,23-,24+,27?,28?,29?/m0/s1.
What are the key properties of cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane?
cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane has a molecular weight of 400.74 g/mol, XLogP of 9.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2-[(2R,6S)-2,6-dimethyl-4-pent-2-en-3-ylcyclohexyl]-1,3-dimethyl-5-[(2S)-2-methylheptylidene]cyclohexane is sourced from PubChem (CID 91452398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).