(3-methylidenecyclohexyl) propanoate

C10H16O2 — CID 165014730

IUPAC(3-methylidenecyclohexyl) propanoate
SMILESC=C1CCCC(OC(=O)CC)C1
InChIInChI=1S/C10H16O2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyBTSKLAWQTNWKPA-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds2

About (3-methylidenecyclohexyl) propanoate

(3-methylidenecyclohexyl) propanoate (PubChem CID 165014730) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3-methylidenecyclohexyl) propanoate.

Molecular Properties

Compound Name(3-methylidenecyclohexyl) propanoate
PubChem CID165014730
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3-methylidenecyclohexyl) propanoate
SMILESC=C1CCCC(OC(=O)CC)C1
InChIInChI=1S/C10H16O2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h9H,2-7H2,1H3
InChIKeyBTSKLAWQTNWKPA-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
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

(3-oxocyclopentyl) propanoate
CID 91481341
cyclohexyl propanoate;dihydrochloride
CID 172803130
acetamide;cyclopentyl propanoate
CID 143322096
[(1S)-3-isocyanocyclohex-3-en-1-yl] propanoate
CID 123290832
(3-acetyloxycyclohexyl) propanoate;ethane
CID 142313832
(3-methylidenecyclohexyl)oxy-tri(propan-2-yl)silane
CID 11184751
(3,3-dimethylcyclohexyl) propanoate
CID 12653241
(3-methylidenecyclohexyl)methyl 2,2-dimethylpropanoate
CID 89147948
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
1-ethylsulfonyl-3-methylidenecyclohexane
CID 91572063
pyrrolidin-3-yl propanoate
CID 53409832
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185

Frequently Asked Questions

What is the IUPAC name of (3-methylidenecyclohexyl) propanoate?
The IUPAC name of (3-methylidenecyclohexyl) propanoate (CID 165014730) is (3-methylidenecyclohexyl) propanoate.
What is the SMILES notation for (3-methylidenecyclohexyl) propanoate?
The canonical SMILES for (3-methylidenecyclohexyl) propanoate is C=C1CCCC(OC(=O)CC)C1.
What is the InChIKey of (3-methylidenecyclohexyl) propanoate?
The InChIKey is BTSKLAWQTNWKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-10(11)12-9-6-4-5-8(2)7-9/h9H,2-7H2,1H3.
What are the key properties of (3-methylidenecyclohexyl) propanoate?
(3-methylidenecyclohexyl) propanoate has a molecular weight of 168.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidenecyclohexyl) propanoate is sourced from PubChem (CID 165014730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).