methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate

C18H30O2 — CID 70446743

IUPACmethyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=CCC1(C(=O)OC)CCCC2C(C)(C)CCCC21C
InChIInChI=1S/C18H30O2/c1-6-10-18(15(19)20-5)13-7-9-14-16(2,3)11-8-12-17(14,18)4/h6,14H,1,7-13H2,2-5H3
InChIKeyZKOHGLRXBAILHC-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.74
Rot. Bonds3

About methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate

methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 70446743) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID70446743
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=CCC1(C(=O)OC)CCCC2C(C)(C)CCCC21C
InChIInChI=1S/C18H30O2/c1-6-10-18(15(19)20-5)13-7-9-14-16(2,3)11-8-12-17(14,18)4/h6,14H,1,7-13H2,2-5H3
InChIKeyZKOHGLRXBAILHC-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 157304602
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14380803
methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 87087222
1-[(2R,3R,3aS,7aS)-3-ethenyl-3-hydroxy-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-2-yl]ethanone
CID 25199156
methyl 1-prop-2-enoxycyclohexane-1-carboxylate
CID 130466447
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 158777206
methyl (1R,2S,3S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2-(3-methylbut-3-enyl)-1-prop-2-enyl-2-trimethylsilyloxycyclopentane-1-carboxylate
CID 53306669
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate (CID 70446743) is methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate is C=CCC1(C(=O)OC)CCCC2C(C)(C)CCCC21C.
What is the InChIKey of methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is ZKOHGLRXBAILHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-10-18(15(19)20-5)13-7-9-14-16(2,3)11-8-12-17(14,18)4/h6,14H,1,7-13H2,2-5H3.
What are the key properties of methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate?
methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,8a-trimethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 70446743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).