[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate

C28H40O2 — CID 20500391

IUPAC[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
SMILESCCCCCCCC1CCC(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1
InChIInChI=1S/C28H40O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-17-26-21-27(19-18-25(26)20-24)30-28(29)11-6-4-2/h16-23H,3-15H2,1-2H3
InChIKeyZBNVOGMVYQJENK-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.57
Rot. Bonds11

About [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate

[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate (PubChem CID 20500391) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate.

Molecular Properties

Compound Name[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
PubChem CID20500391
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
SMILESCCCCCCCC1CCC(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1
InChIInChI=1S/C28H40O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-17-26-21-27(19-18-25(26)20-24)30-28(29)11-6-4-2/h16-23H,3-15H2,1-2H3
InChIKeyZBNVOGMVYQJENK-UHFFFAOYSA-N
XLogP8.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-ethylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500683
[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
CID 20500495
2-(4-pentylcyclohexyl)-6-propoxynaphthalene
CID 20500089
6-(4-pentylcyclohexyl)naphthalen-2-ol
CID 139850093
2-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500547
2-bromo-6-(4-pentylcyclohexyl)naphthalene
CID 20500242
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546

Frequently Asked Questions

What is the IUPAC name of [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate?
The IUPAC name of [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate (CID 20500391) is [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate.
What is the SMILES notation for [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate?
The canonical SMILES for [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate is CCCCCCCC1CCC(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1.
What is the InChIKey of [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate?
The InChIKey is ZBNVOGMVYQJENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-3-5-7-8-9-10-22-12-14-23(15-13-22)24-16-17-26-21-27(19-18-25(26)20-24)30-28(29)11-6-4-2/h16-23H,3-15H2,1-2H3.
What are the key properties of [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate?
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate has a molecular weight of 408.63 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate is sourced from PubChem (CID 20500391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).