(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate

C16H26O2 — CID 540132

IUPAC(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1CC2=C(CCCC2(C)C)CC1C
InChIInChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3
InChIKeyMTMDZEWVBCJJHT-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.10
Rot. Bonds2

About (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate

(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate (PubChem CID 540132) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate
PubChem CID540132
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate
SMILESCC(=O)OCC1CC2=C(CCCC2(C)C)CC1C
InChIInChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3
InChIKeyMTMDZEWVBCJJHT-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The IUPAC name of (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate (CID 540132) is (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate.
What is the SMILES notation for (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The canonical SMILES for (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate is CC(=O)OCC1CC2=C(CCCC2(C)C)CC1C.
What is the InChIKey of (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate?
The InChIKey is MTMDZEWVBCJJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-8-13-6-5-7-16(3,4)15(13)9-14(11)10-18-12(2)17/h11,14H,5-10H2,1-4H3.
What are the key properties of (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate?
(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate has a molecular weight of 250.38 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl acetate is sourced from PubChem (CID 540132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).