2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde

C19H28O4 — CID 162702094

IUPAC2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde
SMILESCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(C=O)C(O)C(C)C(O)C1
InChIInChI=1S/C19H28O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,11-12,14,18-19,22-23H,5,9-10H2,1-4H3/b7-6+,13-8+/t12-,14?,18?,19?/m0/s1
InChIKeyDEMKVZWZHPSECV-HQHGKODGSA-N
MW320.43 g/mol
LogP2.75
Rot. Bonds7

About 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde

2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde (PubChem CID 162702094) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde
PubChem CID162702094
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde
SMILESCC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(C=O)C(O)C(C)C(O)C1
InChIInChI=1S/C19H28O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,11-12,14,18-19,22-23H,5,9-10H2,1-4H3/b7-6+,13-8+/t12-,14?,18?,19?/m0/s1
InChIKeyDEMKVZWZHPSECV-HQHGKODGSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(3-Carboxypropionyl)-6-hydroxy-cyclohexa-2,4-diene carboxylic acid
CID 5287432
Siphonaxanthin
CID 11204185
(4R,6S)-4,6-dihydroxy-4-[(Z)-2-oxoheptadec-10-enyl]cyclohex-2-en-1-one
CID 132487858
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxynonadec-14-enyl]cyclohex-2-en-1-one
CID 156011180
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one
CID 156015471
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 5380124
(1R,6R)-2-(3-carboxylatopropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 25246102
(7r,12r,13r)-13-Formyl-12,14-Dihydroxy-3,5,7-Trimethyltetradeca-2,4-Dienoic Acid
CID 137349305
(4R,5S,7E,9Z,13Z)-5-hydroxy-14-(hydroxymethyl)-4,10-dimethyl-7-propan-2-ylcyclotetradeca-7,9,13-triene-1,6-dione
CID 10830573
12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid
CID 54226139
12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyl-2,4-tetradecadienedioic acid
CID 10405119
(4R,5S,6R)-4,5-dihydroxy-3-(hydroxymethyl)-6-(3-methylbut-2-enyl)-2-[(1E,3E)-penta-1,3-dienyl]cyclohex-2-en-1-one
CID 168275399

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde (CID 162702094) is 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde is CC[C@H](C)/C=C(C)/C=C/C(=O)CC1=C(C=O)C(O)C(C)C(O)C1.
What is the InChIKey of 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde?
The InChIKey is DEMKVZWZHPSECV-HQHGKODGSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,11-12,14,18-19,22-23H,5,9-10H2,1-4H3/b7-6+,13-8+/t12-,14?,18?,19?/m0/s1.
What are the key properties of 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde?
2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde has a molecular weight of 320.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 162702094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).