1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene

C25H40O — CID 57214892

IUPAC1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene
SMILESCCCCC(CCC)C(CC1=CCCCC1)c1ccc(OCCC)cc1
InChIInChI=1S/C25H40O/c1-4-7-14-22(11-5-2)25(20-21-12-9-8-10-13-21)23-15-17-24(18-16-23)26-19-6-3/h12,15-18,22,25H,4-11,13-14,19-20H2,1-3H3
InChIKeyXMTQIFUOEUDMNL-UHFFFAOYSA-N
MW356.59 g/mol
LogP8.06
Rot. Bonds12

About 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene

1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene (PubChem CID 57214892) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene.

Molecular Properties

Compound Name1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene
PubChem CID57214892
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene
SMILESCCCCC(CCC)C(CC1=CCCCC1)c1ccc(OCCC)cc1
InChIInChI=1S/C25H40O/c1-4-7-14-22(11-5-2)25(20-21-12-9-8-10-13-21)23-15-17-24(18-16-23)26-19-6-3/h12,15-18,22,25H,4-11,13-14,19-20H2,1-3H3
InChIKeyXMTQIFUOEUDMNL-UHFFFAOYSA-N
XLogP8.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxyphenyl)-(cyclohepten-1-yl)methanol
CID 106657772
[(1E)-cycloocten-1-yl]-(4-propoxyphenyl)methanol
CID 106650925
2-(cyclohexen-1-yl)-1-(4-ethoxyphenyl)-N-ethylethanamine
CID 116661833
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
2-(cyclohexen-1-yl)-1-(5-propoxy-3-pyridinyl)ethanamine
CID 116661287
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
2-(cyclohexen-1-yl)-1-(4-methoxyphenyl)ethanamine
CID 116661110
N-ethyl-1-(4-propoxyphenyl)pentan-1-amine
CID 79405246
1-[4-(1-butylcyclohexyl)-1-(cyclohexen-1-yl)butan-2-yl]-4-methylbenzene
CID 57155564
1-(4-butoxyphenyl)pentylhydrazine
CID 105293831
N-[1-(4-propoxyphenyl)ethyl]hexan-2-amine
CID 63476745
N-hexan-2-yl-4-propoxyaniline
CID 21311820

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene?
The IUPAC name of 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene (CID 57214892) is 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene.
What is the SMILES notation for 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene?
The canonical SMILES for 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene is CCCCC(CCC)C(CC1=CCCCC1)c1ccc(OCCC)cc1.
What is the InChIKey of 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene?
The InChIKey is XMTQIFUOEUDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O/c1-4-7-14-22(11-5-2)25(20-21-12-9-8-10-13-21)23-15-17-24(18-16-23)26-19-6-3/h12,15-18,22,25H,4-11,13-14,19-20H2,1-3H3.
What are the key properties of 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene?
1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene has a molecular weight of 356.59 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexen-1-yl)-3-propylheptan-2-yl]-4-propoxybenzene is sourced from PubChem (CID 57214892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).