methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

C10H16O3 — CID 134152353

IUPACmethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyDTLDGAQUUVCLEC-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds1

About methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate

methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (PubChem CID 134152353) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
PubChem CID134152353
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C)CCC1O
InChIInChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3
InChIKeyDTLDGAQUUVCLEC-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376452
(4aS,6R,11E,12aS)-6-hydroxy-11-methoxycarbonyl-4-methylidene-1-propan-2-ylidene-2,3,4a,5,6,9,10,12a-octahydrobenzo[10]annulene-7-carboxylic acid
CID 156020506
4-(1-hydroxyhexyl)-2H-furan-5-one
CID 14226622
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
8-hydroxylhelicascolide A
CID 155561241
Acaterin
CID 126830
Helicascolide D
CID 145721060
Methyl 6-hydroxycyclohex-1-ene-1-carboxylate
CID 11579169
Prop-2-enyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134145426
[(E)-3-[(2R,3R,4S)-4-hydroxy-3,5,5-trimethyl-6-oxooxan-2-yl]but-2-enyl] acetate
CID 155523764
Hippospongic acid A
CID 10095504
methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate
CID 46938959

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate (CID 134152353) is methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is COC(=O)C1=CC(C)(C)CCC1O.
What is the InChIKey of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
The InChIKey is DTLDGAQUUVCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)5-4-8(11)7(6-10)9(12)13-3/h6,8,11H,4-5H2,1-3H3.
What are the key properties of methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate?
methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-3,3-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 134152353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).