ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene

C30H40O2 — CID 143010091

IUPACethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.C=C/C=C(C=C)/C=C/C=O.CC.CC.Cc1cccc(C=O)c1
InChIInChI=1S/C9H10O.C9H10.C8H8O.2C2H6/c1-3-6-9(4-2)7-5-8-10;1-2-6-9-7-4-3-5-8-9;1-7-3-2-4-8(5-7)6-9;2*1-2/h3-8H,1-2H2;2-8H,1H3;2-6H,1H3;2*1-2H3/b7-5+,9-6+;6-2+;;;
InChIKeyUPHNFCNSYWFQSO-IDEHLUOLSA-N
MW432.65 g/mol
LogP8.62
Rot. Bonds6

About ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene

ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene (PubChem CID 143010091) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Nameethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene
PubChem CID143010091
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Nameethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccccc1.C=C/C=C(C=C)/C=C/C=O.CC.CC.Cc1cccc(C=O)c1
InChIInChI=1S/C9H10O.C9H10.C8H8O.2C2H6/c1-3-6-9(4-2)7-5-8-10;1-2-6-9-7-4-3-5-8-9;1-7-3-2-4-8(5-7)6-9;2*1-2/h3-8H,1-2H2;2-8H,1H3;2-6H,1H3;2*1-2H3/b7-5+,9-6+;6-2+;;;
InChIKeyUPHNFCNSYWFQSO-IDEHLUOLSA-N
XLogP8.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-methylbenzene;prop-1-enylbenzene
CID 162018200
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
(E)-3-phenylprop-2-enal;[(E)-prop-1-enyl]benzene
CID 22568680
buta-1,3-diene;bis(prop-1-enylbenzene)
CID 172716960
1-[(1E,3E)-3-ethenylhexa-1,3,5-trienyl]-4-methylbenzene
CID 142164883
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
(3E,5Z,7Z)-4-ethenylnona-1,3,5,7-tetraene
CID 155698578
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
2-[(2E,4E)-4-ethenylhepta-2,4,6-trienyl]-6-[(E)-3-phenylprop-2-enyl]phenol
CID 162361498
CID 157355117
CID 157355117

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene?
The IUPAC name of ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene (CID 143010091) is ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene.
What is the SMILES notation for ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene?
The canonical SMILES for ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene is C/C=C/c1ccccc1.C=C/C=C(C=C)/C=C/C=O.CC.CC.Cc1cccc(C=O)c1.
What is the InChIKey of ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene?
The InChIKey is UPHNFCNSYWFQSO-IDEHLUOLSA-N. The full InChI is InChI=1S/C9H10O.C9H10.C8H8O.2C2H6/c1-3-6-9(4-2)7-5-8-10;1-2-6-9-7-4-3-5-8-9;1-7-3-2-4-8(5-7)6-9;2*1-2/h3-8H,1-2H2;2-8H,1H3;2-6H,1H3;2*1-2H3/b7-5+,9-6+;6-2+;;;.
What are the key properties of ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene?
ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene has a molecular weight of 432.65 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-4-ethenylhepta-2,4,6-trienal;3-methylbenzaldehyde;[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 143010091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).