(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane

C18H28 — CID 101104006

IUPAC(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
SMILESCC(C)=C1C=CC([C@H]2C[C@H](C)CC[C@H]2C(C)C)=C1
InChIInChI=1S/C18H28/c1-12(2)15-7-8-16(11-15)18-10-14(5)6-9-17(18)13(3)4/h7-8,11,13-14,17-18H,6,9-10H2,1-5H3/t14-,17+,18-/m1/s1
InChIKeyXCARMAGJWVFRNR-FHLIZLRMSA-N
MW244.42 g/mol
LogP5.53
Rot. Bonds2

About (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane

(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane (PubChem CID 101104006) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
PubChem CID101104006
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane
SMILESCC(C)=C1C=CC([C@H]2C[C@H](C)CC[C@H]2C(C)C)=C1
InChIInChI=1S/C18H28/c1-12(2)15-7-8-16(11-15)18-10-14(5)6-9-17(18)13(3)4/h7-8,11,13-14,17-18H,6,9-10H2,1-5H3/t14-,17+,18-/m1/s1
InChIKeyXCARMAGJWVFRNR-FHLIZLRMSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-methyl-2-[5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]-1-propan-2-ylcyclohexane
CID 88632745
dilithium;dimethyl-[3-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-2,4-dien-1-yl]silane;hydride
CID 174397968
CID 72788762
CID 72788762
CID 134992473
CID 134992473
CID 66630118
CID 66630118
hypochlorous acid;5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174568794
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
CID 10962980
CID 10962980
(1S,2S,4R)-4-methyl-2-propan-2-ylcyclohexan-1-ol
CID 15605903
3-hydroxy-2-[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 11267579
4-methyl-1-propan-2-yl-2-[2,3,4,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]cyclohexane
CID 154422769
3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 163050318

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane?
The IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane (CID 101104006) is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane.
What is the SMILES notation for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane?
The canonical SMILES for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane is CC(C)=C1C=CC([C@H]2C[C@H](C)CC[C@H]2C(C)C)=C1.
What is the InChIKey of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane?
The InChIKey is XCARMAGJWVFRNR-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H28/c1-12(2)15-7-8-16(11-15)18-10-14(5)6-9-17(18)13(3)4/h7-8,11,13-14,17-18H,6,9-10H2,1-5H3/t14-,17+,18-/m1/s1.
What are the key properties of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane?
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane has a molecular weight of 244.42 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)cyclohexane is sourced from PubChem (CID 101104006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).