ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane

C17H30O3 — CID 144582200

IUPACethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane
SMILESC.C=C/C=C1/CC(C(=O)O)CC(=O)/C1=C/C.CC.CC
InChIInChI=1S/C12H14O3.2C2H6.CH4/c1-3-5-8-6-9(12(14)15)7-11(13)10(8)4-2;2*1-2;/h3-5,9H,1,6-7H2,2H3,(H,14,15);2*1-2H3;1H4/b8-5-,10-4+;;;
InChIKeyIALSSGSFCZSXBW-ULIWHEFJSA-N
MW282.42 g/mol
LogP4.80
Rot. Bonds2

About ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane

ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane (PubChem CID 144582200) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane.

Molecular Properties

Compound Nameethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane
PubChem CID144582200
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane
SMILESC.C=C/C=C1/CC(C(=O)O)CC(=O)/C1=C/C.CC.CC
InChIInChI=1S/C12H14O3.2C2H6.CH4/c1-3-5-8-6-9(12(14)15)7-11(13)10(8)4-2;2*1-2;/h3-5,9H,1,6-7H2,2H3,(H,14,15);2*1-2H3;1H4/b8-5-,10-4+;;;
InChIKeyIALSSGSFCZSXBW-ULIWHEFJSA-N
XLogP4.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E,4E)-3-ethylidene-4-prop-2-enylidenepyrrolidin-2-one
CID 145152777
ethane;(3E,4E)-3-ethylidene-1-methyl-4-prop-2-enylidenepyrrolidin-2-one
CID 171627448
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
4-(1-hydroxy-2-methylpropylidene)-3,5-dioxocyclohexane-1-carboxylic acid
CID 14371511
(3E,4Z)-3-ethylidene-4-prop-2-enylidenepiperidin-2-one;propane
CID 167479014
(4Z,5Z)-5-ethylidene-2-phosphanyl-4-prop-2-enylidenecyclohexan-1-amine
CID 142943306
4-oxo-6,7-dihydro-5H-1-benzothiophene-6-carboxylic acid
CID 10559787
ethane;(5Z,6E)-6-ethylidene-5-prop-2-enylideneoxan-2-one
CID 143243807
1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 146174779
ethane;(1Z,2Z)-1-ethylidene-2-prop-2-enylidenecycloheptane
CID 143924638
(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
CID 146174944
3-[(4-azidophenyl)methylidene]-5-[(4-methylphenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
CID 59941762

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane?
The IUPAC name of ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane (CID 144582200) is ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane.
What is the SMILES notation for ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane?
The canonical SMILES for ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane is C.C=C/C=C1/CC(C(=O)O)CC(=O)/C1=C/C.CC.CC.
What is the InChIKey of ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane?
The InChIKey is IALSSGSFCZSXBW-ULIWHEFJSA-N. The full InChI is InChI=1S/C12H14O3.2C2H6.CH4/c1-3-5-8-6-9(12(14)15)7-11(13)10(8)4-2;2*1-2;/h3-5,9H,1,6-7H2,2H3,(H,14,15);2*1-2H3;1H4/b8-5-,10-4+;;;.
What are the key properties of ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane?
ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane has a molecular weight of 282.42 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,5Z)-4-ethylidene-3-oxo-5-prop-2-enylidenecyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 144582200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).