(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal

C15H22O — CID 165392445

IUPAC(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal
SMILESC=C/C(CC=C(C)C)=C(\C=C/C)C(C)C=O
InChIInChI=1S/C15H22O/c1-6-8-15(13(5)11-16)14(7-2)10-9-12(3)4/h6-9,11,13H,2,10H2,1,3-5H3/b8-6-,15-14-
InChIKeyXCBROVNCJCBYTI-LFZXBNQBSA-N
MW218.34 g/mol
LogP4.24
Rot. Bonds6

About (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal

(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal (PubChem CID 165392445) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal.

Molecular Properties

Compound Name(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal
PubChem CID165392445
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal
SMILESC=C/C(CC=C(C)C)=C(\C=C/C)C(C)C=O
InChIInChI=1S/C15H22O/c1-6-8-15(13(5)11-16)14(7-2)10-9-12(3)4/h6-9,11,13H,2,10H2,1,3-5H3/b8-6-,15-14-
InChIKeyXCBROVNCJCBYTI-LFZXBNQBSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienal;pentan-2-one
CID 143358697
[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate
CID 169178623
(2R,4Z,6Z)-4-ethenyl-5-methylocta-4,6-dien-2-ol
CID 143045895
2-methyl-3-oxopent-4-enal
CID 123435726
[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate
CID 101351614
3,7-dimethyloct-6-en-1-ol;hepta-1,5-dien-4-one
CID 174765010
(E)-2,3-dimethylpent-3-enal
CID 19695132
(2E)-2-ethenyl-6-methylhepta-2,5-dienal
CID 5369951
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433
2,6-dimethyl-5-methylidenehept-2-ene
CID 86124374
(E,2R)-2,3-dimethylhex-3-enal
CID 88870284
(5E)-2,5-dimethylhepta-2,5-diene
CID 12688397

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal?
The IUPAC name of (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal (CID 165392445) is (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal.
What is the SMILES notation for (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal?
The canonical SMILES for (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal is C=C/C(CC=C(C)C)=C(\C=C/C)C(C)C=O.
What is the InChIKey of (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal?
The InChIKey is XCBROVNCJCBYTI-LFZXBNQBSA-N. The full InChI is InChI=1S/C15H22O/c1-6-8-15(13(5)11-16)14(7-2)10-9-12(3)4/h6-9,11,13H,2,10H2,1,3-5H3/b8-6-,15-14-.
What are the key properties of (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal?
(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal has a molecular weight of 218.34 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal is sourced from PubChem (CID 165392445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).