(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

C19H28O6 — CID 170989997

IUPAC(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@H](C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-15(11-20)18(23)17(22)14(16(13)21)10-9-12(2)19(24)25/h7-9,14,17-18,20,22-23H,3-6,10-11H2,1-2H3,(H,24,25)/b8-7+,12-9+/t14-,17+,18-/m1/s1
InChIKeyOWBBHECWNYPVHR-IJGTXQJYSA-N
MW352.43 g/mol
LogP1.75
Rot. Bonds9

About (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid

(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 170989997) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID170989997
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@H](C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-15(11-20)18(23)17(22)14(16(13)21)10-9-12(2)19(24)25/h7-9,14,17-18,20,22-23H,3-6,10-11H2,1-2H3,(H,24,25)/b8-7+,12-9+/t14-,17+,18-/m1/s1
InChIKeyOWBBHECWNYPVHR-IJGTXQJYSA-N
XLogP1.75
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid with MolForge

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Related Compounds

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(2E,12E)-2-methylhenicosa-2,12-dienoic acid
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CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
(2E,5E)-2-methyldodeca-2,5-dienoic acid
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(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid
CID 74429150
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
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acetic acid;(E)-tetradec-7-ene
CID 174697247

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid (CID 170989997) is (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@H](C/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is OWBBHECWNYPVHR-IJGTXQJYSA-N. The full InChI is InChI=1S/C19H28O6/c1-3-4-5-6-7-8-13-15(11-20)18(23)17(22)14(16(13)21)10-9-12(2)19(24)25/h7-9,14,17-18,20,22-23H,3-6,10-11H2,1-2H3,(H,24,25)/b8-7+,12-9+/t14-,17+,18-/m1/s1.
What are the key properties of (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 170989997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).