ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one

C22H38O — CID 144664030

IUPACethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(\C=C/C)C(=O)/C(C=C)=C/C=C(C)C.CC.CC.CC
InChIInChI=1S/C16H20O.3C2H6/c1-6-9-15(10-7-2)16(17)14(8-3)12-11-13(4)5;3*1-2/h6-12H,1,3H2,2,4-5H3;3*1-2H3/b10-7-,14-12+,15-9+;;;
InChIKeyDSYQCXNXMYISHO-ZWYXWQAISA-N
MW318.55 g/mol
LogP7.40
Rot. Bonds6

About ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one

ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one (PubChem CID 144664030) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Nameethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
PubChem CID144664030
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Nameethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(\C=C/C)C(=O)/C(C=C)=C/C=C(C)C.CC.CC.CC
InChIInChI=1S/C16H20O.3C2H6/c1-6-9-15(10-7-2)16(17)14(8-3)12-11-13(4)5;3*1-2/h6-12H,1,3H2,2,4-5H3;3*1-2H3/b10-7-,14-12+,15-9+;;;
InChIKeyDSYQCXNXMYISHO-ZWYXWQAISA-N
XLogP7.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 57.40
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

ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
CID 142285678
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
CID 156706976
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienehydrazide
CID 143851447
ethane;(4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienenitrile
CID 168948785
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
(1Z,3Z)-2-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
CID 88576528
ethane;(2E,4Z)-2-[(Z)-prop-1-enyl]-1-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]-1,4-diazepan-1-yl]hexa-2,4-dien-1-one
CID 143859704

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one?
The IUPAC name of ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one (CID 144664030) is ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one.
What is the SMILES notation for ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one?
The canonical SMILES for ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one is C=C/C=C(\C=C/C)C(=O)/C(C=C)=C/C=C(C)C.CC.CC.CC.
What is the InChIKey of ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one?
The InChIKey is DSYQCXNXMYISHO-ZWYXWQAISA-N. The full InChI is InChI=1S/C16H20O.3C2H6/c1-6-9-15(10-7-2)16(17)14(8-3)12-11-13(4)5;3*1-2/h6-12H,1,3H2,2,4-5H3;3*1-2H3/b10-7-,14-12+,15-9+;;;.
What are the key properties of ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one?
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one has a molecular weight of 318.55 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 144664030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).