[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate

C25H32O2 — CID 20500645

IUPAC[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
SMILESCCCCCCCC1CC=C(c2ccc3cc(OC(C)=O)ccc3c2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-14-24-18-25(27-19(2)26)16-15-23(24)17-22/h11,13-18,20H,3-10,12H2,1-2H3
InChIKeyRZEOCIVEDIHRAA-UHFFFAOYSA-N
MW364.53 g/mol
LogP7.31
Rot. Bonds8

About [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate

[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate (PubChem CID 20500645) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
PubChem CID20500645
Molecular FormulaC25H32O2
Molecular Weight364.53 g/mol
Exact Mass364.24
IUPAC Name[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
SMILESCCCCCCCC1CC=C(c2ccc3cc(OC(C)=O)ccc3c2)CC1
InChIInChI=1S/C25H32O2/c1-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-14-24-18-25(27-19(2)26)16-15-23(24)17-22/h11,13-18,20H,3-10,12H2,1-2H3
InChIKeyRZEOCIVEDIHRAA-UHFFFAOYSA-N
XLogP7.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 57.31
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-octylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500547
2-(4-heptylcyclohexen-1-yl)-6-methoxynaphthalene
CID 20500113
2-ethyl-6-(4-heptylcyclohexen-1-yl)naphthalene
CID 20500322
[6-(4-ethylcyclohexen-1-yl)naphthalen-2-yl] pentanoate
CID 20500605
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
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
[4-(4-butylcyclohexen-1-yl)phenyl] butanoate
CID 57232993
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
2-(4-butylcyclohexen-1-yl)-6-propylnaphthalene
CID 20500411

Frequently Asked Questions

What is the IUPAC name of [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate?
The IUPAC name of [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate (CID 20500645) is [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate.
What is the SMILES notation for [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate?
The canonical SMILES for [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate is CCCCCCCC1CC=C(c2ccc3cc(OC(C)=O)ccc3c2)CC1.
What is the InChIKey of [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate?
The InChIKey is RZEOCIVEDIHRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-3-4-5-6-7-8-20-9-11-21(12-10-20)22-13-14-24-18-25(27-19(2)26)16-15-23(24)17-22/h11,13-18,20H,3-10,12H2,1-2H3.
What are the key properties of [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate?
[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate is sourced from PubChem (CID 20500645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).