[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate

C28H40O2 — CID 20500495

IUPAC[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc2cc(C3CCC(CC(C)CC)CC3)ccc2c1
InChIInChI=1S/C28H40O2/c1-4-6-7-8-9-28(29)30-27-17-16-25-19-24(14-15-26(25)20-27)23-12-10-22(11-13-23)18-21(3)5-2/h14-17,19-23H,4-13,18H2,1-3H3
InChIKeyLLGIUCJQDUGLFL-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.43
Rot. Bonds10

About [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate

[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate (PubChem CID 20500495) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate.

Molecular Properties

Compound Name[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
PubChem CID20500495
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
SMILESCCCCCCC(=O)Oc1ccc2cc(C3CCC(CC(C)CC)CC3)ccc2c1
InChIInChI=1S/C28H40O2/c1-4-6-7-8-9-28(29)30-27-17-16-25-19-24(14-15-26(25)20-27)23-12-10-22(11-13-23)18-21(3)5-2/h14-17,19-23H,4-13,18H2,1-3H3
InChIKeyLLGIUCJQDUGLFL-UHFFFAOYSA-N
XLogP8.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.43
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-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
[6-(4-ethylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500683
[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
CID 20539135
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
(4-methoxyphenyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334645
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
2-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(6-carbamimidoylnaphthalen-2-yl) octadecanoate
CID 13146240

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate?
The IUPAC name of [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate (CID 20500495) is [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate.
What is the SMILES notation for [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate?
The canonical SMILES for [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate is CCCCCCC(=O)Oc1ccc2cc(C3CCC(CC(C)CC)CC3)ccc2c1.
What is the InChIKey of [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate?
The InChIKey is LLGIUCJQDUGLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-4-6-7-8-9-28(29)30-27-17-16-25-19-24(14-15-26(25)20-27)23-12-10-22(11-13-23)18-21(3)5-2/h14-17,19-23H,4-13,18H2,1-3H3.
What are the key properties of [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate?
[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate has a molecular weight of 408.63 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate is sourced from PubChem (CID 20500495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).