(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one

C20H34O2 — CID 138517729

IUPAC(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one
SMILESCCC(CC)/C(=C/C(=O)C1CCC2(CC1)CC(C)(C)C2)OC
InChIInChI=1S/C20H34O2/c1-6-15(7-2)18(22-5)12-17(21)16-8-10-20(11-9-16)13-19(3,4)14-20/h12,15-16H,6-11,13-14H2,1-5H3/b18-12-
InChIKeyVVMPRHYXJLAMIZ-PDGQHHTCSA-N
MW306.49 g/mol
LogP5.52
Rot. Bonds6

About (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one

(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one (PubChem CID 138517729) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one
PubChem CID138517729
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one
SMILESCCC(CC)/C(=C/C(=O)C1CCC2(CC1)CC(C)(C)C2)OC
InChIInChI=1S/C20H34O2/c1-6-15(7-2)18(22-5)12-17(21)16-8-10-20(11-9-16)13-19(3,4)14-20/h12,15-16H,6-11,13-14H2,1-5H3/b18-12-
InChIKeyVVMPRHYXJLAMIZ-PDGQHHTCSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
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

6-(4,4-dimethylcyclohexyl)-3-ethyl-4-hydroxy-6-oxohex-4-enenitrile
CID 174064917
(Z)-7-ethyl-6-methoxy-2-methyl-3-propan-2-ylnon-5-en-4-one
CID 118319232
methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
CID 58484957
N-cyclopropyl-2-ethylbutanamide
CID 5151098
2-hydroxy-2-methylspiro[3.5]nonane-7-carboxylic acid
CID 90244941
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
1-(4-ethyl-4-methylcyclohexyl)-3-(1,4,4-trimethylcyclohexyl)prop-2-en-1-one
CID 59924050
methyl 2-propan-2-ylspiro[3.5]nonane-7-carboxylate
CID 71244310
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
(2,2-dimethoxyspiro[3.5]nonan-7-yl)methanol
CID 170700246
ethyl 2-(4,4-dimethylcyclohexyl)oxybutanoate
CID 114340349
methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
CID 152865131

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one?
The IUPAC name of (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one (CID 138517729) is (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one.
What is the SMILES notation for (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one?
The canonical SMILES for (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one is CCC(CC)/C(=C/C(=O)C1CCC2(CC1)CC(C)(C)C2)OC.
What is the InChIKey of (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one?
The InChIKey is VVMPRHYXJLAMIZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H34O2/c1-6-15(7-2)18(22-5)12-17(21)16-8-10-20(11-9-16)13-19(3,4)14-20/h12,15-16H,6-11,13-14H2,1-5H3/b18-12-.
What are the key properties of (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one?
(Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,2-dimethylspiro[3.5]nonan-7-yl)-4-ethyl-3-methoxyhex-2-en-1-one is sourced from PubChem (CID 138517729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).