1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene

C33H56O2 — CID 123388037

IUPAC1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)C)cc1)C(C)(C)C
InChIInChI=1S/C33H56O2/c1-24(2)22-31(33(5,6)7)28-18-20-29(21-19-28)35-32(34-25(3)4)23-30(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,24-27,30-32H,8-17,22-23H2,1-7H3
InChIKeyGTMKCVLHFGKMSD-UHFFFAOYSA-N
MW484.81 g/mol
LogP10.16
Rot. Bonds11

About 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene

1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene (PubChem CID 123388037) has the molecular formula C33H56O2 and a molecular weight of 484.81 g/mol. Its IUPAC name is 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
PubChem CID123388037
Molecular FormulaC33H56O2
Molecular Weight484.81 g/mol
Exact Mass484.43
IUPAC Name1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
SMILESCC(C)CC(c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)C)cc1)C(C)(C)C
InChIInChI=1S/C33H56O2/c1-24(2)22-31(33(5,6)7)28-18-20-29(21-19-28)35-32(34-25(3)4)23-30(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,24-27,30-32H,8-17,22-23H2,1-7H3
InChIKeyGTMKCVLHFGKMSD-UHFFFAOYSA-N
XLogP10.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene with MolForge

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Related Compounds

1-[1-(2-cyclohexylethoxy)-2,2-dimethylpropoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123766383
1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
CID 118048632
1-cyclohexyl-4-[2-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]ethoxy]benzene
CID 90780259
1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one
CID 140653868
1-[3,3-dimethyl-1-(2,4,6-trimethylcyclohexyl)oxybutoxy]-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123233064
1-(1-cyclohexylethoxy)-4-pentan-3-ylbenzene
CID 176831557
3-[1-[4-(2,2,5-trimethylhexan-3-yl)phenoxy]ethoxy]propanal
CID 143952563
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-[1-(2-cyclohexylethoxy)-2-methylpropoxy]-4-(5-methylhexan-3-yl)benzene
CID 144963476
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
N-[cycloheptyl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 63508835

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene?
The IUPAC name of 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene (CID 123388037) is 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene.
What is the SMILES notation for 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene?
The canonical SMILES for 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene is CC(C)CC(c1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene?
The InChIKey is GTMKCVLHFGKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O2/c1-24(2)22-31(33(5,6)7)28-18-20-29(21-19-28)35-32(34-25(3)4)23-30(26-14-10-8-11-15-26)27-16-12-9-13-17-27/h18-21,24-27,30-32H,8-17,22-23H2,1-7H3.
What are the key properties of 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene?
1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene has a molecular weight of 484.81 g/mol, XLogP of 10.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene is sourced from PubChem (CID 123388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).