(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one

C14H18O4 — CID 162397850

IUPAC(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESC/C=C/CCC(=O)C1=C[C@](C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H18O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-5,8,16,18H,6-7H2,1-3H3/b5-4+/t14-/m0/s1
InChIKeyKGXMXCMQWQZPBV-NNTXTVRGSA-N
MW250.29 g/mol
LogP2.00
Rot. Bonds4

About (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one

(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 162397850) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID162397850
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
SMILESC/C=C/CCC(=O)C1=C[C@](C)(O)C(=O)C(C)=C1O
InChIInChI=1S/C14H18O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-5,8,16,18H,6-7H2,1-3H3/b5-4+/t14-/m0/s1
InChIKeyKGXMXCMQWQZPBV-NNTXTVRGSA-N
XLogP2.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sorrentanone
CID 11776653
Oxosorbicillinol (tautomer)
CID 11219264
Erectquione A
CID 636511
Acrimine B
CID 11356526
Oxosorbicillinol
CID 10015650
2,5-Dihydroxy-6-(1-hydroxyhexa-2,4-dienylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 72756150
4-(3,7-Dimethylocta-2,6-dienyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
CID 78200671
Sorbicillinol
CID 102249972
2-(2', 3'-Dihydrosorbyl)-3,6-dimethyl-5-hydroxy-1,4-benzoquinone
CID 11817492
2-Hydroxy-3,6-dimethyl-5-(1-oxo-2,4-hexadienyl)-1,4-benzoquinone
CID 73096966
4-Hex-4-enoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 73115642
(2S,6Z)-2-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2,4-dimethylcyclohex-4-ene-1,3-dione
CID 170988611

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one (CID 162397850) is (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one is C/C=C/CCC(=O)C1=C[C@](C)(O)C(=O)C(C)=C1O.
What is the InChIKey of (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is KGXMXCMQWQZPBV-NNTXTVRGSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-5-6-7-11(15)10-8-14(3,18)13(17)9(2)12(10)16/h4-5,8,16,18H,6-7H2,1-3H3/b5-4+/t14-/m0/s1.
What are the key properties of (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one?
(6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 250.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(E)-hex-4-enoyl]-3,6-dihydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162397850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).