ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate

C14H24O3 — CID 145420961

IUPACethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
SMILESC=C/C=C\C(=C/C)[C@@H](O)CC(=O)OCC.CC
InChIInChI=1S/C12H18O3.C2H6/c1-4-7-8-10(5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8,11,13H,1,6,9H2,2-3H3;1-2H3/b8-7-,10-5+;/t11-;/m0./s1
InChIKeyHWMXXGPIMMTLIS-YDGJSGEJSA-N
MW240.34 g/mol
LogP3.02
Rot. Bonds6

About ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate

ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate (PubChem CID 145420961) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate.

Molecular Properties

Compound Nameethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
PubChem CID145420961
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate
SMILESC=C/C=C\C(=C/C)[C@@H](O)CC(=O)OCC.CC
InChIInChI=1S/C12H18O3.C2H6/c1-4-7-8-10(5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8,11,13H,1,6,9H2,2-3H3;1-2H3/b8-7-,10-5+;/t11-;/m0./s1
InChIKeyHWMXXGPIMMTLIS-YDGJSGEJSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,4Z)-2-(aminomethyl)-3-ethylidenehepta-4,6-dienoic acid
CID 143110029
ethyl hexa-3,5-dienoate
CID 54153384
(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
CID 142066465
diethyl 2-[(3Z)-hexa-1,3,5-trien-2-yl]propanedioate
CID 143898880
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
ethyl (E)-4-ethanethioyl-3-hydroxyhex-4-enoate
CID 123972801
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
ethyl [(2E,3Z)-2-ethylidenehexa-3,5-dienyl] carbonate
CID 142095752
[(5E,6Z)-5-ethylidenenona-6,8-dien-4-yl] butanoate
CID 176968021
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate?
The IUPAC name of ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate (CID 145420961) is ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate.
What is the SMILES notation for ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate?
The canonical SMILES for ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate is C=C/C=C\C(=C/C)[C@@H](O)CC(=O)OCC.CC.
What is the InChIKey of ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate?
The InChIKey is HWMXXGPIMMTLIS-YDGJSGEJSA-N. The full InChI is InChI=1S/C12H18O3.C2H6/c1-4-7-8-10(5-2)11(13)9-12(14)15-6-3;1-2/h4-5,7-8,11,13H,1,6,9H2,2-3H3;1-2H3/b8-7-,10-5+;/t11-;/m0./s1.
What are the key properties of ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate?
ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate has a molecular weight of 240.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (3S,4E,5Z)-4-ethylidene-3-hydroxyocta-5,7-dienoate is sourced from PubChem (CID 145420961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).