ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene

C12H22O2 — CID 67811623

IUPACethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CC=C(C)CC1.OCCO
InChIInChI=1S/C10H16.C2H6O2/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4/h4,10H,1,5-7H2,2-3H3;3-4H,1-2H2
InChIKeyNRCZXBQFUPDKOU-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.28
Rot. Bonds2

About ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene

ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 67811623) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Nameethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID67811623
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)C1CC=C(C)CC1.OCCO
InChIInChI=1S/C10H16.C2H6O2/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4/h4,10H,1,5-7H2,2-3H3;3-4H,1-2H2
InChIKeyNRCZXBQFUPDKOU-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene (CID 67811623) is ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)C1CC=C(C)CC1.OCCO.
What is the InChIKey of ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is NRCZXBQFUPDKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C2H6O2/c1-8(2)10-6-4-9(3)5-7-10;3-1-2-4/h4,10H,1,5-7H2,2-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene?
ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 198.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 67811623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).