(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal

C9H12O2 — CID 59954083

IUPAC(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal
SMILESCC(C=CC=O)=C/C(C)=C\O
InChIInChI=1S/C9H12O2/c1-8(4-3-5-10)6-9(2)7-11/h3-7,11H,1-2H3/b4-3?,8-6?,9-7-
InChIKeyVZIODYVUWZYMQT-ZSOQUJRSSA-N
MW152.19 g/mol
LogP2.15
Rot. Bonds3

About (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal

(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal (PubChem CID 59954083) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal.

Molecular Properties

Compound Name(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal
PubChem CID59954083
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal
SMILESCC(C=CC=O)=C/C(C)=C\O
InChIInChI=1S/C9H12O2/c1-8(4-3-5-10)6-9(2)7-11/h3-7,11H,1-2H3/b4-3?,8-6?,9-7-
InChIKeyVZIODYVUWZYMQT-ZSOQUJRSSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

4-methylocta-2,4,6-trienedial
CID 74956406
(2Z,4E)-3-methyl-6-oxohexa-2,4-dienenitrile
CID 138971117
3-hydroxy-2-methylprop-2-enal
CID 3036625
cobalt;bis((Z)-3-hydroxy-2-methylprop-2-enal)
CID 134980870
(1Z,3E,5E,7E,9E,11E,13E,15Z)-2,6,11,15-tetramethylhexadeca-1,3,5,7,9,11,13,15-octaene-1,16-diol
CID 102040376
5-cyclopentyl-4-methylpenta-2,4-dienal
CID 123537453
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
CID 11436957
(2E,4E,6E)-3-methylocta-2,4,6-trienal
CID 24977703
3,7,11-trimethyldodeca-2,4,6,8,10-pentaenal
CID 54453652
6-oxohepta-2,4-dienal
CID 54295604
3-methylocta-2,4,6-trienamide
CID 141023741

Frequently Asked Questions

What is the IUPAC name of (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal?
The IUPAC name of (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal (CID 59954083) is (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal.
What is the SMILES notation for (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal?
The canonical SMILES for (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal is CC(C=CC=O)=C/C(C)=C\O.
What is the InChIKey of (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal?
The InChIKey is VZIODYVUWZYMQT-ZSOQUJRSSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(4-3-5-10)6-9(2)7-11/h3-7,11H,1-2H3/b4-3?,8-6?,9-7-.
What are the key properties of (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal?
(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal has a molecular weight of 152.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal is sourced from PubChem (CID 59954083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).