1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate

C12H20O2 — CID 139467881

IUPAC1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate
SMILESCCC(=O)OC(C)C1=CC[C@H](C)CC1
InChIInChI=1S/C12H20O2/c1-4-12(13)14-10(3)11-7-5-9(2)6-8-11/h7,9-10H,4-6,8H2,1-3H3/t9-,10?/m0/s1
InChIKeyVXLLFKCMXQGPEZ-RGURZIINSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate

1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate (PubChem CID 139467881) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate.

Molecular Properties

Compound Name1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate
PubChem CID139467881
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate
SMILESCCC(=O)OC(C)C1=CC[C@H](C)CC1
InChIInChI=1S/C12H20O2/c1-4-12(13)14-10(3)11-7-5-9(2)6-8-11/h7,9-10H,4-6,8H2,1-3H3/t9-,10?/m0/s1
InChIKeyVXLLFKCMXQGPEZ-RGURZIINSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate?
The IUPAC name of 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate (CID 139467881) is 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate.
What is the SMILES notation for 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate?
The canonical SMILES for 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate is CCC(=O)OC(C)C1=CC[C@H](C)CC1.
What is the InChIKey of 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate?
The InChIKey is VXLLFKCMXQGPEZ-RGURZIINSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-12(13)14-10(3)11-7-5-9(2)6-8-11/h7,9-10H,4-6,8H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate?
1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-methylcyclohexen-1-yl]ethyl propanoate is sourced from PubChem (CID 139467881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).