dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate

C14H18O4 — CID 14611178

IUPACdimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCC2=C(CCCC2)C1C(=O)OC
InChIInChI=1S/C14H18O4/c1-17-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14(16)18-2/h8,12H,3-7H2,1-2H3
InChIKeyDXYSPHMIDFMHOJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds2

About dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate

dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate (PubChem CID 14611178) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
PubChem CID14611178
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=CCC2=C(CCCC2)C1C(=O)OC
InChIInChI=1S/C14H18O4/c1-17-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14(16)18-2/h8,12H,3-7H2,1-2H3
InChIKeyDXYSPHMIDFMHOJ-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 4453437
Methyl Tortuosoate
CID 16756315
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
Methyl tetrahydroisosarcoate
CID 24762744
Nsc151719
CID 5382781
dimethyl (1R,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarboxylate
CID 44363031
(3S,7R,9E,11R)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
CID 21669933
(3S,7R,9Z,11R)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
CID 101643019
methyl (1E,4Z,8Z,12S)-5,9-dimethyl-3,10,13-trioxo-12-propan-2-ylcyclotetradeca-1,4,8-triene-1-carboxylate
CID 102374868
(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
CID 162884599

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate (CID 14611178) is dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=CCC2=C(CCCC2)C1C(=O)OC.
What is the InChIKey of dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
The InChIKey is DXYSPHMIDFMHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-17-13(15)11-8-7-9-5-3-4-6-10(9)12(11)14(16)18-2/h8,12H,3-7H2,1-2H3.
What are the key properties of dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate?
dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,5,6,7,8-hexahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 14611178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).