methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

C14H22O2 — CID 16205809

IUPACmethyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC1(CCCC2=C1CC(CC2)C(=O)OC)C
InChIInChI=1S/C14H22O2/c1-14(2)8-4-5-10-6-7-11(9-12(10)14)13(15)16-3/h11H,4-9H2,1-3H3
InChIKeyQUDFFZGEPJMFBR-UHFFFAOYSA-N
MW222.32 g/mol
LogP2.90
Rot. Bonds2

About methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate

methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 16205809) has the molecular formula C14H22O2 and a molecular weight of 222.32 g/mol. Its IUPAC name is methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID16205809
Molecular FormulaC14H22O2
Molecular Weight222.32 g/mol
Exact Mass222.16
IUPAC Namemethyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
SMILESCC1(CCCC2=C1CC(CC2)C(=O)OC)C
InChIInChI=1S/C14H22O2/c1-14(2)8-4-5-10-6-7-11(9-12(10)14)13(15)16-3/h11H,4-9H2,1-3H3
InChIKeyQUDFFZGEPJMFBR-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity326

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.32
LogP ≤ 52.90
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

Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
CID 25227579
Methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 11716678
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162855086
1-Cyclohexene-1-propanoic acid, 2,6,6-trimethyl-
CID 602302
Methyl pimar-8-en-18-oate
CID 288361
Acetic acid, (1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethylnaphth-2-yl)methyl ester
CID 540132
Methyl1,2,3,4,4a,7,8,8a-octahydro-1,4a,5,6-tetramethyl-1-naphthalenecarboxylate
CID 14264193

Frequently Asked Questions

What is the IUPAC name of methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate (CID 16205809) is methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is CC1(CCCC2=C1CC(CC2)C(=O)OC)C.
What is the InChIKey of methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is QUDFFZGEPJMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2)8-4-5-10-6-7-11(9-12(10)14)13(15)16-3/h11H,4-9H2,1-3H3.
What are the key properties of methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate?
methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 222.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 16205809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).