[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate

C29H40O2 — CID 20500547

IUPAC[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
SMILESCCCCCCCCC1CC=C(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1
InChIInChI=1S/C29H40O2/c1-3-5-7-8-9-10-11-23-13-15-24(16-14-23)25-17-18-27-22-28(20-19-26(27)21-25)31-29(30)12-6-4-2/h15,17-23H,3-14,16H2,1-2H3
InChIKeyNIGHMTYWZXSKJE-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.87
Rot. Bonds12

About [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate

[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate (PubChem CID 20500547) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate.

Molecular Properties

Compound Name[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
PubChem CID20500547
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
SMILESCCCCCCCCC1CC=C(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1
InChIInChI=1S/C29H40O2/c1-3-5-7-8-9-10-11-23-13-15-24(16-14-23)25-17-18-27-22-28(20-19-26(27)21-25)31-29(30)12-6-4-2/h15,17-23H,3-14,16H2,1-2H3
InChIKeyNIGHMTYWZXSKJE-UHFFFAOYSA-N
XLogP8.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.87
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-ethylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500605
[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
CID 20500645
2-(4-heptylcyclohexen-1-yl)-6-methoxynaphthalene
CID 20500113
[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
CID 57232993
2-ethyl-6-(4-heptylcyclohexen-1-yl)naphthalene
CID 20500322
2-octyl-6-(4-pentylcyclohexen-1-yl)naphthalene
CID 20500432
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
2-hexyl-6-(4-propylcyclohexen-1-yl)naphthalene
CID 20500630

Frequently Asked Questions

What is the IUPAC name of [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate?
The IUPAC name of [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate (CID 20500547) is [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate.
What is the SMILES notation for [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate?
The canonical SMILES for [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate is CCCCCCCCC1CC=C(c2ccc3cc(OC(=O)CCCC)ccc3c2)CC1.
What is the InChIKey of [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate?
The InChIKey is NIGHMTYWZXSKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-5-7-8-9-10-11-23-13-15-24(16-14-23)25-17-18-27-22-28(20-19-26(27)21-25)31-29(30)12-6-4-2/h15,17-23H,3-14,16H2,1-2H3.
What are the key properties of [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate?
[6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate has a molecular weight of 420.64 g/mol, XLogP of 8.87, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate is sourced from PubChem (CID 20500547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).