ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one

C20H30O — CID 143236415

IUPACethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one
SMILESC=C/C(=C\C(C)=C(C)C)C(=O)C(=C)/C=C(/C)C(=C)C.CC
InChIInChI=1S/C18H24O.C2H6/c1-9-17(11-15(7)13(4)5)18(19)16(8)10-14(6)12(2)3;1-2/h9-11H,1-2,8H2,3-7H3;1-2H3/b14-10-,17-11+;
InChIKeyCYFSYAWNAXLJJN-QCGHJXGSSA-N
MW286.46 g/mol
LogP6.13
Rot. Bonds6

About ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one

ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one (PubChem CID 143236415) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one.

Molecular Properties

Compound Nameethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one
PubChem CID143236415
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Nameethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one
SMILESC=C/C(=C\C(C)=C(C)C)C(=O)C(=C)/C=C(/C)C(=C)C.CC
InChIInChI=1S/C18H24O.C2H6/c1-9-17(11-15(7)13(4)5)18(19)16(8)10-14(6)12(2)3;1-2/h9-11H,1-2,8H2,3-7H3;1-2H3/b14-10-,17-11+;
InChIKeyCYFSYAWNAXLJJN-QCGHJXGSSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
(4E)-5-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]sulfonyl-2,3-dimethylhexa-2,4-diene;ethane
CID 143236417
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
ethane;(3E)-3-ethenyl-5-hydroxyhexa-3,5-dien-2-one
CID 169155574
3,4-dimethylpenta-1,3-diene
CID 6713443
azane;(3Z)-5-ethenyl-2,3,6-trimethylhepta-1,3,5-triene;molecular hydrogen
CID 153376220
(2E,4E)-5-ethenyl-2,6-dimethylhepta-2,4,6-trienoic acid
CID 144874397
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(2Z,4Z)-3-ethenyl-5,6-dimethylhepta-2,4,6-trien-2-amine
CID 153376164

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one?
The IUPAC name of ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one (CID 143236415) is ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one.
What is the SMILES notation for ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one?
The canonical SMILES for ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one is C=C/C(=C\C(C)=C(C)C)C(=O)C(=C)/C=C(/C)C(=C)C.CC.
What is the InChIKey of ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one?
The InChIKey is CYFSYAWNAXLJJN-QCGHJXGSSA-N. The full InChI is InChI=1S/C18H24O.C2H6/c1-9-17(11-15(7)13(4)5)18(19)16(8)10-14(6)12(2)3;1-2/h9-11H,1-2,8H2,3-7H3;1-2H3/b14-10-,17-11+;.
What are the key properties of ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one?
ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one has a molecular weight of 286.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,7E)-7-ethenyl-2,3,9,10-tetramethyl-5-methylideneundeca-1,3,7,9-tetraen-6-one is sourced from PubChem (CID 143236415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).