(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate

C12H18O2 — CID 11095509

IUPAC(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CCC(=C(C)C)CC1
InChIInChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4H,5-8H2,1-3H3
InChIKeyGGGKBAVLOYIPRS-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.00
Rot. Bonds2

About (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate

(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate (PubChem CID 11095509) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate
PubChem CID11095509
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CCC(=C(C)C)CC1
InChIInChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4H,5-8H2,1-3H3
InChIKeyGGGKBAVLOYIPRS-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 1549026
CID 1549026
CID 7335
CID 7335
CID 1549025
CID 1549025
CID 61780
CID 61780
CID 61781
CID 61781
CID 5365992
CID 5365992
CID 102024
CID 102024
CID 7780
CID 7780
CID 12571389
CID 12571389
CID 81505
CID 81505
CID 81544
CID 81544
CID 22342475
CID 22342475

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate?
The IUPAC name of (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate (CID 11095509) is (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate?
The canonical SMILES for (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate is CC(=O)OCC1=CCC(=C(C)C)CC1.
What is the InChIKey of (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate?
The InChIKey is GGGKBAVLOYIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4H,5-8H2,1-3H3.
What are the key properties of (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate?
(4-propan-2-ylidenecyclohexen-1-yl)methyl acetate has a molecular weight of 194.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylidenecyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 11095509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).