2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene

C22H32O — CID 151007531

IUPAC2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene
SMILESCC(=COCCc1ccccc1)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O/c1-18(17-23-16-14-20-10-6-5-7-11-20)12-13-21-19(2)9-8-15-22(21,3)4/h5-7,10-11,17H,8-9,12-16H2,1-4H3
InChIKeyLVKHAHZKSAJBKM-UHFFFAOYSA-N
MW312.50 g/mol
LogP6.46
Rot. Bonds7

About 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene

2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene (PubChem CID 151007531) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene.

Molecular Properties

Compound Name2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene
PubChem CID151007531
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene
SMILESCC(=COCCc1ccccc1)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O/c1-18(17-23-16-14-20-10-6-5-7-11-20)12-13-21-19(2)9-8-15-22(21,3)4/h5-7,10-11,17H,8-9,12-16H2,1-4H3
InChIKeyLVKHAHZKSAJBKM-UHFFFAOYSA-N
XLogP6.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
[3-ethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enyl]benzene
CID 173380265
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
[(3E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-3,6-dienyl]-ethoxy-dimethylsilane
CID 167424473
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813841
1-benzyl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]piperazine-1,4-diium
CID 6982860
ethane;methane;(Z)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid;(E)-2-methoxycarbonyl-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoic acid
CID 158859866
(2Z,4Z,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienoic acid
CID 5326825
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
(6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienal
CID 165111449
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene?
The IUPAC name of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene (CID 151007531) is 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene.
What is the SMILES notation for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene?
The canonical SMILES for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene is CC(=COCCc1ccccc1)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene?
The InChIKey is LVKHAHZKSAJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O/c1-18(17-23-16-14-20-10-6-5-7-11-20)12-13-21-19(2)9-8-15-22(21,3)4/h5-7,10-11,17H,8-9,12-16H2,1-4H3.
What are the key properties of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene?
2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene has a molecular weight of 312.50 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enoxy]ethylbenzene is sourced from PubChem (CID 151007531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).