(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one

C20H34O2 — CID 166917675

IUPAC(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one
SMILESCCC1(C(=O)/C=C(\O)C2(CC)CCCC(C)C2)CCCCC1
InChIInChI=1S/C20H34O2/c1-4-19(11-7-6-8-12-19)17(21)14-18(22)20(5-2)13-9-10-16(3)15-20/h14,16,22H,4-13,15H2,1-3H3/b18-14-
InChIKeySBHCUUYJPUTOFI-JXAWBTAJSA-N
MW306.49 g/mol
LogP5.96
Rot. Bonds5

About (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one

(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one (PubChem CID 166917675) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one
PubChem CID166917675
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one
SMILESCCC1(C(=O)/C=C(\O)C2(CC)CCCC(C)C2)CCCCC1
InChIInChI=1S/C20H34O2/c1-4-19(11-7-6-8-12-19)17(21)14-18(22)20(5-2)13-9-10-16(3)15-20/h14,16,22H,4-13,15H2,1-3H3/b18-14-
InChIKeySBHCUUYJPUTOFI-JXAWBTAJSA-N
XLogP5.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1-hydroxycyclohexyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 79426055
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
CID 114193199
1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
CID 65393866
(Z)-1-(1-ethylcyclohexyl)-3-methoxy-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
CID 166917743
trans-(1S,3R)-1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
CID 155226353
1-ethyl-3-hydroxycyclohexane-1-carboxylic acid
CID 172797818
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
1-(3-ethylpiperidin-3-yl)-3-methylbut-2-en-1-one
CID 116568733
3-methyl-1-[3-(oxolan-2-yl)propyl]cyclohexane-1-carboxylic acid
CID 65395527
2-(1-ethylcyclopentyl)-2-oxoacetic acid
CID 66611187

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one (CID 166917675) is (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one is CCC1(C(=O)/C=C(\O)C2(CC)CCCC(C)C2)CCCCC1.
What is the InChIKey of (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one?
The InChIKey is SBHCUUYJPUTOFI-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-19(11-7-6-8-12-19)17(21)14-18(22)20(5-2)13-9-10-16(3)15-20/h14,16,22H,4-13,15H2,1-3H3/b18-14-.
What are the key properties of (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one?
(Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-ethylcyclohexyl)-3-(1-ethyl-3-methylcyclohexyl)-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 166917675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).