ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one

C14H22O2 — CID 142226796

IUPACethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one
SMILESC/C=C\C(O)=C/C=C(C)/C=C/C(C)=O.CC
InChIInChI=1S/C12H16O2.C2H6/c1-4-5-12(14)9-7-10(2)6-8-11(3)13;1-2/h4-9,14H,1-3H3;1-2H3/b5-4-,8-6+,10-7+,12-9+;
InChIKeyNRDPEYSEKHCLGJ-HRPUFXJKSA-N
MW222.33 g/mol
LogP4.12
Rot. Bonds4

About ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one

ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one (PubChem CID 142226796) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one.

Molecular Properties

Compound Nameethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one
PubChem CID142226796
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one
SMILESC/C=C\C(O)=C/C=C(C)/C=C/C(C)=O.CC
InChIInChI=1S/C12H16O2.C2H6/c1-4-5-12(14)9-7-10(2)6-8-11(3)13;1-2/h4-9,14H,1-3H3;1-2H3/b5-4-,8-6+,10-7+,12-9+;
InChIKeyNRDPEYSEKHCLGJ-HRPUFXJKSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.12
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethane;(2E,4Z,6E)-2-fluoro-5-methylocta-2,4,6-triene
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4-oxopent-2-enoic acid;hydrochloride
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(E)-but-2-enoic acid
CID 637090
(2E,4E,6Z)-4-methylocta-2,4,6-trienoyl chloride
CID 87522076
5,7-dimethylocta-3,5-dien-2-one
CID 130754932
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
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(3Z)-hepta-3,5-dien-2-one
CID 123850748

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one?
The IUPAC name of ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one (CID 142226796) is ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one.
What is the SMILES notation for ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one?
The canonical SMILES for ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one is C/C=C\C(O)=C/C=C(C)/C=C/C(C)=O.CC.
What is the InChIKey of ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one?
The InChIKey is NRDPEYSEKHCLGJ-HRPUFXJKSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-4-5-12(14)9-7-10(2)6-8-11(3)13;1-2/h4-9,14H,1-3H3;1-2H3/b5-4-,8-6+,10-7+,12-9+;.
What are the key properties of ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one?
ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one has a molecular weight of 222.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E,7E,9Z)-8-hydroxy-5-methylundeca-3,5,7,9-tetraen-2-one is sourced from PubChem (CID 142226796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).