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

C18H28O — CID 142285678

IUPACethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(\C=C)C(=O)C(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C14H16O.2C2H6/c1-5-9-12(8-4)14(15)13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;
InChIKeyHZRKWOGNIAWYHR-MYXXEYRISA-N
MW260.42 g/mol
LogP5.59
Rot. Bonds6

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

ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one (PubChem CID 142285678) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Nameethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
PubChem CID142285678
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Nameethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one
SMILESC=C/C=C(\C=C)C(=O)C(/C=C\C)=C/C=C.CC.CC
InChIInChI=1S/C14H16O.2C2H6/c1-5-9-12(8-4)14(15)13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;
InChIKeyHZRKWOGNIAWYHR-MYXXEYRISA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.59
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)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
4-ethenyl-5-ethylideneocta-1,3,6-triene
CID 123583886
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
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
ethane;ethyl (4E)-3-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienoate
CID 143439459
(3Z,5E)-4-prop-1-en-2-ylhepta-1,3,5-triene
CID 142147647
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
(2E)-N-ethyl-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
CID 129043675
(1Z,3Z)-2-methyl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
CID 88576528
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one?
The IUPAC name of ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one (CID 142285678) is ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one is C=C/C=C(\C=C)C(=O)C(/C=C\C)=C/C=C.CC.CC.
What is the InChIKey of ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one?
The InChIKey is HZRKWOGNIAWYHR-MYXXEYRISA-N. The full InChI is InChI=1S/C14H16O.2C2H6/c1-5-9-12(8-4)14(15)13(10-6-2)11-7-3;2*1-2/h5-11H,1-2,4H2,3H3;2*1-2H3/b11-7-,12-9+,13-10+;;.
What are the key properties of ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one?
ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one has a molecular weight of 260.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6E)-4-ethenyl-6-[(Z)-prop-1-enyl]nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 142285678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).