(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one

C14H20O3 — CID 125416426

IUPAC(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/C1=C(CO)C(=O)C[C@H](O)C1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,12,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t12-/m1/s1
InChIKeyNNWBUNVAMQMMPW-RKOMOGNESA-N
MW236.31 g/mol
LogP1.91
Rot. Bonds5

About (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one

(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 125416426) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID125416426
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
SMILESCCC/C=C/C=C/C1=C(CO)C(=O)C[C@H](O)C1
InChIInChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,12,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t12-/m1/s1
InChIKeyNNWBUNVAMQMMPW-RKOMOGNESA-N
XLogP1.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hept-1-enyl-4,5-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 163063918
3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 72790071
(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
CID 131873050
3-octa-2,4-dienyloxolane-2,5-dione
CID 153403981
(4R)-2-(hydroxymethyl)-3-methyl-4-methylsulfanylcyclopent-2-en-1-one
CID 146683518
(1R,2R,3S,5S)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 51693043
(3E)-nona-3,5-dien-2-one
CID 131243861
(4E)-octa-2,4-dienal
CID 175603405
(10Z)-hexadeca-10,12-dien-1-ol
CID 87450795
3-methylundeca-2,5,7-triene
CID 56999548
2-hex-1-enyl-4-hydroxycyclopent-2-en-1-one
CID 57270538
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one (CID 125416426) is (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is CCC/C=C/C=C/C1=C(CO)C(=O)C[C@H](O)C1.
What is the InChIKey of (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is NNWBUNVAMQMMPW-RKOMOGNESA-N. The full InChI is InChI=1S/C14H20O3/c1-2-3-4-5-6-7-11-8-12(16)9-14(17)13(11)10-15/h4-7,12,15-16H,2-3,8-10H2,1H3/b5-4+,7-6+/t12-/m1/s1.
What are the key properties of (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one?
(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 125416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).