methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate

C26H40O4 — CID 170041396

IUPACmethyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate
SMILESCCCCCc1cc(OC)c(C2C=C(C)CCC2C(C)(C)C)c(OC)c1C(=O)OC
InChIInChI=1S/C26H40O4/c1-9-10-11-12-18-16-21(28-6)23(24(29-7)22(18)25(27)30-8)19-15-17(2)13-14-20(19)26(3,4)5/h15-16,19-20H,9-14H2,1-8H3
InChIKeyFSEODMUFUKPTQB-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.71
Rot. Bonds8

About methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate

methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate (PubChem CID 170041396) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate.

Molecular Properties

Compound Namemethyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate
PubChem CID170041396
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate
SMILESCCCCCc1cc(OC)c(C2C=C(C)CCC2C(C)(C)C)c(OC)c1C(=O)OC
InChIInChI=1S/C26H40O4/c1-9-10-11-12-18-16-21(28-6)23(24(29-7)22(18)25(27)30-8)19-15-17(2)13-14-20(19)26(3,4)5/h15-16,19-20H,9-14H2,1-8H3
InChIKeyFSEODMUFUKPTQB-UHFFFAOYSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-3-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
CID 168807145
1,3-dimethoxy-4-methyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene
CID 169220725
methyl 2,4-dihydroxy-3-(3-methylcyclohex-2-en-1-yl)-6-pentylbenzoate
CID 135244511
trideuteriomethyl 2,4-dihydroxy-3-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoate
CID 164771338
methyl (1R,2R)-2-(2,6-dimethoxy-4-pentylphenyl)-4-(trideuteriomethyl)cyclohex-3-ene-1-carboxylate
CID 166012036
CID 160532095
CID 160532095
1-methoxy-3-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylbenzene
CID 156727307
methyl 2,4-dihydroxy-6-(4-iodobutyl)-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzoate
CID 163592717
3-(2-aminoethoxy)-2-[(6R)-6-tert-butyl-3-methylcyclohex-2-en-1-yl]-5-pentylphenol
CID 145469949
trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
carbanide;[4-carboxy-3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]methylazanium
CID 158233633
methyl 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-propylbenzoate
CID 138457044

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate?
The IUPAC name of methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate (CID 170041396) is methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate.
What is the SMILES notation for methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate?
The canonical SMILES for methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate is CCCCCc1cc(OC)c(C2C=C(C)CCC2C(C)(C)C)c(OC)c1C(=O)OC.
What is the InChIKey of methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate?
The InChIKey is FSEODMUFUKPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-9-10-11-12-18-16-21(28-6)23(24(29-7)22(18)25(27)30-8)19-15-17(2)13-14-20(19)26(3,4)5/h15-16,19-20H,9-14H2,1-8H3.
What are the key properties of methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate?
methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate has a molecular weight of 416.60 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-tert-butyl-3-methylcyclohex-2-en-1-yl)-2,4-dimethoxy-6-pentylbenzoate is sourced from PubChem (CID 170041396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).