(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate

C13H20O2 — CID 583593

IUPAC(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(C)CCCC=C2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3
InChIKeyXEYQJIFDVNCKDU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds1

About (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate

(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate (PubChem CID 583593) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
PubChem CID583593
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate
SMILESCC(=O)OC1CCC2(C)CCCC=C2C1
InChIInChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3
InChIKeyXEYQJIFDVNCKDU-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
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

Spiro(5.5)undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate
CID 10038462
Chrysanthenyl acetate
CID 162747
Spiro[5.5]undec-8-en-1-ol, 2,2,9,11-tetramethyl-, 1-acetate, (6S,11S)-rel-
CID 138665667
trans-Chrysanthenyl acetate
CID 10899521
[(1S,5R,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate
CID 91753441
[(1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-yl] acetate
CID 10672001
(1R)-1,3,4,5,6,7-Hexahydro-1alpha-methyl-7-(1-methylethylidene)-4abeta(2H)-naphthalenemethanol acetate
CID 21587065
[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
CID 45102528
[(1S,4aR,8S,8aR)-3,8-dimethyl-5-propan-2-ylidene-2,4a,6,7,8,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 101204918
[(1R,5S,6S)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] acetate
CID 163186952
cis-Chrysanthenyl acetate
CID 6431301
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)ethyl acetate
CID 15225986

Frequently Asked Questions

What is the IUPAC name of (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The IUPAC name of (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate (CID 583593) is (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate.
What is the SMILES notation for (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The canonical SMILES for (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate is CC(=O)OC1CCC2(C)CCCC=C2C1.
What is the InChIKey of (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
The InChIKey is XEYQJIFDVNCKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)15-12-6-8-13(2)7-4-3-5-11(13)9-12/h5,12H,3-4,6-9H2,1-2H3.
What are the key properties of (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate?
(4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate has a molecular weight of 208.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl) acetate is sourced from PubChem (CID 583593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).