methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C18H28O3 — CID 14380803

IUPACmethyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESC=CCOC1=C(C(=O)OC)C2(C)CCCC(C)(C)C2CC1
InChIInChI=1S/C18H28O3/c1-6-12-21-13-8-9-14-17(2,3)10-7-11-18(14,4)15(13)16(19)20-5/h6,14H,1,7-12H2,2-5H3
InChIKeyRFDMFEQVBQJBHW-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.24
Rot. Bonds4

About methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 14380803) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID14380803
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESC=CCOC1=C(C(=O)OC)C2(C)CCCC(C)(C)C2CC1
InChIInChI=1S/C18H28O3/c1-6-12-21-13-8-9-14-17(2,3)10-7-11-18(14,4)15(13)16(19)20-5/h6,14H,1,7-12H2,2-5H3
InChIKeyRFDMFEQVBQJBHW-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 14380803) is methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is C=CCOC1=C(C(=O)OC)C2(C)CCCC(C)(C)C2CC1.
What is the InChIKey of methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is RFDMFEQVBQJBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-12-21-13-8-9-14-17(2,3)10-7-11-18(14,4)15(13)16(19)20-5/h6,14H,1,7-12H2,2-5H3.
What are the key properties of methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5,8a-trimethyl-2-prop-2-enoxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 14380803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).