1-(7-cyclopentylheptoxy)-3-nonylbenzene

C27H46O — CID 173313656

IUPAC1-(7-cyclopentylheptoxy)-3-nonylbenzene
SMILESCCCCCCCCCc1cccc(OCCCCCCCC2CCCC2)c1
InChIInChI=1S/C27H46O/c1-2-3-4-5-6-8-12-20-26-21-16-22-27(24-26)28-23-15-10-7-9-11-17-25-18-13-14-19-25/h16,21-22,24-25H,2-15,17-20,23H2,1H3
InChIKeyCBASYWZCPYFVGX-UHFFFAOYSA-N
MW386.66 g/mol
LogP8.89
Rot. Bonds17

About 1-(7-cyclopentylheptoxy)-3-nonylbenzene

1-(7-cyclopentylheptoxy)-3-nonylbenzene (PubChem CID 173313656) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 1-(7-cyclopentylheptoxy)-3-nonylbenzene.

Molecular Properties

Compound Name1-(7-cyclopentylheptoxy)-3-nonylbenzene
PubChem CID173313656
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name1-(7-cyclopentylheptoxy)-3-nonylbenzene
SMILESCCCCCCCCCc1cccc(OCCCCCCCC2CCCC2)c1
InChIInChI=1S/C27H46O/c1-2-3-4-5-6-8-12-20-26-21-16-22-27(24-26)28-23-15-10-7-9-11-17-25-18-13-14-19-25/h16,21-22,24-25H,2-15,17-20,23H2,1H3
InChIKeyCBASYWZCPYFVGX-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexylpropyl)-3-ethoxybenzene
CID 91039884
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
CID 91254679
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229
1-(5-cyclohexylpentyl)-3-ethylbenzene
CID 91406519
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
2-(3-octoxyphenyl)ethanol
CID 141227544
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
2-[4-(7-cyclopentylheptoxy)phenyl]-5-nonylpyridine
CID 19083479
2-[4-(8-cyclopentyloctoxy)phenyl]-5-octylpyridine
CID 19083523
2-[4-(7-cyclopentylheptoxy)phenyl]-5-heptylpyridine
CID 19083555

Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopentylheptoxy)-3-nonylbenzene?
The IUPAC name of 1-(7-cyclopentylheptoxy)-3-nonylbenzene (CID 173313656) is 1-(7-cyclopentylheptoxy)-3-nonylbenzene.
What is the SMILES notation for 1-(7-cyclopentylheptoxy)-3-nonylbenzene?
The canonical SMILES for 1-(7-cyclopentylheptoxy)-3-nonylbenzene is CCCCCCCCCc1cccc(OCCCCCCCC2CCCC2)c1.
What is the InChIKey of 1-(7-cyclopentylheptoxy)-3-nonylbenzene?
The InChIKey is CBASYWZCPYFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-2-3-4-5-6-8-12-20-26-21-16-22-27(24-26)28-23-15-10-7-9-11-17-25-18-13-14-19-25/h16,21-22,24-25H,2-15,17-20,23H2,1H3.
What are the key properties of 1-(7-cyclopentylheptoxy)-3-nonylbenzene?
1-(7-cyclopentylheptoxy)-3-nonylbenzene has a molecular weight of 386.66 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopentylheptoxy)-3-nonylbenzene is sourced from PubChem (CID 173313656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).