(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate

C20H26O2 — CID 70476402

IUPAC(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CCC2C(=CCCC2(C)C)C1
InChIInChI=1S/C20H26O2/c1-19(2)12-7-10-16-14-20(3,13-11-17(16)19)22-18(21)15-8-5-4-6-9-15/h4-6,8-10,17H,7,11-14H2,1-3H3
InChIKeyOTSVSIWGYVYOGI-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.15
Rot. Bonds2

About (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate

(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate (PubChem CID 70476402) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate
PubChem CID70476402
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate
SMILESCC1(OC(=O)c2ccccc2)CCC2C(=CCCC2(C)C)C1
InChIInChI=1S/C20H26O2/c1-19(2)12-7-10-16-14-20(3,13-11-17(16)19)22-18(21)15-8-5-4-6-9-15/h4-6,8-10,17H,7,11-14H2,1-3H3
InChIKeyOTSVSIWGYVYOGI-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.15
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

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CID 14416714
(1-methylcyclohex-3-en-1-yl) benzoate
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CID 67593313
4-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-en-2-yl benzoate
CID 142252434
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(2,2-dibromo-1-methylcyclopropyl) benzoate
CID 134894705
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(1-cyclohexylcyclohexyl) benzoate
CID 54286012

Frequently Asked Questions

What is the IUPAC name of (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate?
The IUPAC name of (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate (CID 70476402) is (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate.
What is the SMILES notation for (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate?
The canonical SMILES for (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate is CC1(OC(=O)c2ccccc2)CCC2C(=CCCC2(C)C)C1.
What is the InChIKey of (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate?
The InChIKey is OTSVSIWGYVYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-19(2)12-7-10-16-14-20(3,13-11-17(16)19)22-18(21)15-8-5-4-6-9-15/h4-6,8-10,17H,7,11-14H2,1-3H3.
What are the key properties of (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate?
(2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate has a molecular weight of 298.43 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-yl) benzoate is sourced from PubChem (CID 70476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).