1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene

C29H46O — CID 19988235

IUPAC1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
SMILESCCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)cc3)CC2)CC1
InChIInChI=1S/C29H46O/c1-3-5-7-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)9-10-26-15-21-29(22-16-26)30-23-6-4-2/h13,15-16,21-22,24,27-28H,3-12,14,17-20,23H2,1-2H3
InChIKeyMGWJVHUWDFCCIY-UHFFFAOYSA-N
MW410.69 g/mol
LogP8.91
Rot. Bonds12

About 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene

1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene (PubChem CID 19988235) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
PubChem CID19988235
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
SMILESCCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)cc3)CC2)CC1
InChIInChI=1S/C29H46O/c1-3-5-7-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)9-10-26-15-21-29(22-16-26)30-23-6-4-2/h13,15-16,21-22,24,27-28H,3-12,14,17-20,23H2,1-2H3
InChIKeyMGWJVHUWDFCCIY-UHFFFAOYSA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988281
1-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-4-propylbenzene
CID 19987930
1-ethyl-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 18647721
1-butoxy-4-[2-(4-octylcyclohexen-1-yl)ethyl]benzene
CID 19988246
1-butoxy-2-fluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene
CID 19988273
1-[2-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-4-hexoxybenzene
CID 19987993
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methylbenzene
CID 18647719
2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]ethyl]-1-methoxybenzene
CID 19988191
4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803732
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene (CID 19988235) is 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene is CCCCCC1CCC(C2CC=C(CCc3ccc(OCCCC)cc3)CC2)CC1.
What is the InChIKey of 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
The InChIKey is MGWJVHUWDFCCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-3-5-7-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)9-10-26-15-21-29(22-16-26)30-23-6-4-2/h13,15-16,21-22,24,27-28H,3-12,14,17-20,23H2,1-2H3.
What are the key properties of 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene?
1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene has a molecular weight of 410.69 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]ethyl]benzene is sourced from PubChem (CID 19988235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).