propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

C13H22O2 — CID 19833862

IUPACpropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C)(C)C1C(=O)OCCC
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3
InChIKeyZNZAUHJMNHQGJX-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

About propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate

propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (PubChem CID 19833862) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
PubChem CID19833862
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namepropyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCCC(C)(C)C1C(=O)OCCC
InChIInChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3
InChIKeyZNZAUHJMNHQGJX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
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

(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
propyl 2,2-dimethylcyclopentane-1-carboxylate
CID 104918779
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one
CID 57120529
ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
CID 10869094
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 85243288
1-propoxycarbonylcyclobutane-1-carboxylic acid
CID 90449505
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The IUPAC name of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate (CID 19833862) is propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is C=C1CCCC(C)(C)C1C(=O)OCCC.
What is the InChIKey of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
The InChIKey is ZNZAUHJMNHQGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h11H,2,5-9H2,1,3-4H3.
What are the key properties of propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate?
propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 19833862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).