(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal

C10H14O3 — CID 88612999

IUPAC(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
SMILESC=C(C)/C=C(O)\C(=C/CC=O)OC
InChIInChI=1S/C10H14O3/c1-8(2)7-9(12)10(13-3)5-4-6-11/h5-7,12H,1,4H2,2-3H3/b9-7+,10-5+
InChIKeyZRYIGMTWRVENFK-JCVPOOLXSA-N
MW182.22 g/mol
LogP2.12
Rot. Bonds5

About (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal

(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal (PubChem CID 88612999) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal.

Molecular Properties

Compound Name(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
PubChem CID88612999
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal
SMILESC=C(C)/C=C(O)\C(=C/CC=O)OC
InChIInChI=1S/C10H14O3/c1-8(2)7-9(12)10(13-3)5-4-6-11/h5-7,12H,1,4H2,2-3H3/b9-7+,10-5+
InChIKeyZRYIGMTWRVENFK-JCVPOOLXSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-methoxy-3-methylbuta-1,3-dien-1-ol
CID 134856405
(2E,5E,7E)-7-hydroxy-6-methoxynona-2,5,7-trienoic acid
CID 89458593
bis(2-methylprop-2-enoic acid);propanedial
CID 160578707
(3E)-3-methoxycarbonyl-5-methylhexa-3,5-dienoic acid
CID 14288683
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
(3E)-3-fluoro-2-methoxy-5-methylhexa-1,3,5-triene;propane
CID 143383116
(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
CID 142588192
benzene;2-methylprop-2-enal
CID 87152273
(2Z)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid
CID 1268111
(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
(2E,4E,6Z)-2-ethenyl-6-methoxy-5-methylnona-2,4,6-trienal
CID 144880965
formaldehyde;(3E)-4-methoxy-5-methyl-2-methylidenehexa-3,5-dienenitrile
CID 145007766

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal?
The IUPAC name of (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal (CID 88612999) is (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal.
What is the SMILES notation for (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal?
The canonical SMILES for (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal is C=C(C)/C=C(O)\C(=C/CC=O)OC.
What is the InChIKey of (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal?
The InChIKey is ZRYIGMTWRVENFK-JCVPOOLXSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(2)7-9(12)10(13-3)5-4-6-11/h5-7,12H,1,4H2,2-3H3/b9-7+,10-5+.
What are the key properties of (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal?
(3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal has a molecular weight of 182.22 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-hydroxy-4-methoxy-7-methylocta-3,5,7-trienal is sourced from PubChem (CID 88612999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).