(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene

C12H16O — CID 10986816

IUPAC(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene
SMILESC#CCO[C@@H]1C=C(C=C)C[C@H](C)C1
InChIInChI=1S/C12H16O/c1-4-6-13-12-8-10(3)7-11(5-2)9-12/h1,5,9-10,12H,2,6-8H2,3H3/t10-,12-/m0/s1
InChIKeyGFCQKHAEZJUUHX-JQWIXIFHSA-N
MW176.26 g/mol
LogP2.55
Rot. Bonds3

About (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene

(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene (PubChem CID 10986816) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene.

Molecular Properties

Compound Name(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene
PubChem CID10986816
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene
SMILESC#CCO[C@@H]1C=C(C=C)C[C@H](C)C1
InChIInChI=1S/C12H16O/c1-4-6-13-12-8-10(3)7-11(5-2)9-12/h1,5,9-10,12H,2,6-8H2,3H3/t10-,12-/m0/s1
InChIKeyGFCQKHAEZJUUHX-JQWIXIFHSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rose oxide
CID 27866
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
Rose oxide, trans-(+)-
CID 1712086
cis-Quinceoxepane
CID 131752305
cis-3-Ethoxy-p-menth-1-ene
CID 85842332
(4S)-4-prop-1-en-2-yl-1-(prop-2-ynoxymethyl)cyclohexene
CID 44433588
Lanceoloxide
CID 91749733
[(Z,1S)-1-(2-methylprop-2-enoxy)but-2-enyl]cyclohexane
CID 11858809
(4S)-4-methyl-2-(2-methylprop-1-en-1-yl)oxane
CID 71774530
Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]-
CID 14805471

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene?
The IUPAC name of (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene (CID 10986816) is (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene.
What is the SMILES notation for (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene?
The canonical SMILES for (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene is C#CCO[C@@H]1C=C(C=C)C[C@H](C)C1.
What is the InChIKey of (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene?
The InChIKey is GFCQKHAEZJUUHX-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H16O/c1-4-6-13-12-8-10(3)7-11(5-2)9-12/h1,5,9-10,12H,2,6-8H2,3H3/t10-,12-/m0/s1.
What are the key properties of (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene?
(3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene has a molecular weight of 176.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-ethenyl-5-methyl-3-prop-2-ynoxycyclohexene is sourced from PubChem (CID 10986816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).