2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

C13H18O4 — CID 101141672

IUPAC2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC(O)C1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C13H18O4/c1-4-5-8-11(14)10-7-6-9-13(16-2,17-3)12(10)15/h4,6-7,9,11,14H,1,5,8H2,2-3H3
InChIKeyKAMFQMFQRWXTOM-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.37
Rot. Bonds6

About 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one

2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141672) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141672
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCC(O)C1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C13H18O4/c1-4-5-8-11(14)10-7-6-9-13(16-2,17-3)12(10)15/h4,6-7,9,11,14H,1,5,8H2,2-3H3
InChIKeyKAMFQMFQRWXTOM-UHFFFAOYSA-N
XLogP1.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Qeytvhcfimcnlt-uhfffaoysa-
CID 10656752
2-hydroxy-7-methyl-3-(tetrahydro-2H-pyran-2-yl)cyclohepta-2,4,6-trien-1-one
CID 156285329
5-[(1R)-1-hydroxyhex-5-enyl]-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 102577411
2-(4-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 146166017
2,2,3-Trimethoxy-3,5-dihydronaphthalen-1-one
CID 67858897
2-hydroxy-3-methyl-7-[(2S)-oxan-2-yl]cyclohepta-2,4,6-trien-1-one
CID 156279059
2-hydroxy-6-[1-(methoxymethoxy)-5-methylhex-5-enyl]-2H-pyran-5-one
CID 10378424
2-(1-Hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141673
2-(1-Hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141674
4-Bromo-2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141675
4-Bromo-2-(1-hydroxyhex-5-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141676
4-Bromo-2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
CID 101141677

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141672) is 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCC(O)C1=CC=CC(OC)(OC)C1=O.
What is the InChIKey of 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is KAMFQMFQRWXTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-8-11(14)10-7-6-9-13(16-2,17-3)12(10)15/h4,6-7,9,11,14H,1,5,8H2,2-3H3.
What are the key properties of 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 238.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypent-4-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).