1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene

C13H22 — CID 164823241

IUPAC1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CCC(C)=CC1C(C)C
InChIInChI=1S/C13H22/c1-9(2)12-7-6-11(5)8-13(12)10(3)4/h8,10,12-13H,1,6-7H2,2-5H3
InChIKeyAIQQWPKAIQDHKX-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds2

About 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene

1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene (PubChem CID 164823241) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene
PubChem CID164823241
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CCC(C)=CC1C(C)C
InChIInChI=1S/C13H22/c1-9(2)12-7-6-11(5)8-13(12)10(3)4/h8,10,12-13H,1,6-7H2,2-5H3
InChIKeyAIQQWPKAIQDHKX-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155605936
2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)acetaldehyde
CID 146512478
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606
2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3,5-triol
CID 155318975
(E)-4-methyl-3-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)pent-2-ene-2,4-diol
CID 146332786
(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752
5-chloro-2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 134237519
[(1R,2E,6E,10E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 14217930
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
[(3S,4S)-3-(diethoxymethyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 162415916
3-fluoro-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenol
CID 134237509

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene (CID 164823241) is 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene is C=C(C)C1CCC(C)=CC1C(C)C.
What is the InChIKey of 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is AIQQWPKAIQDHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9(2)12-7-6-11(5)8-13(12)10(3)4/h8,10,12-13H,1,6-7H2,2-5H3.
What are the key properties of 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene?
1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 164823241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).