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

C15H22O4 — CID 101141674

IUPAC2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O)C1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-10-13(16)12-9-8-11-15(18-2,19-3)14(12)17/h4,8-9,11,13,16H,1,5-7,10H2,2-3H3
InChIKeyGTBGEIWCZWCALL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds8

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

2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101141674) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
PubChem CID101141674
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one
SMILESC=CCCCCC(O)C1=CC=CC(OC)(OC)C1=O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-10-13(16)12-9-8-11-15(18-2,19-3)14(12)17/h4,8-9,11,13,16H,1,5-7,10H2,2-3H3
InChIKeyGTBGEIWCZWCALL-UHFFFAOYSA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2H-1-Benzoxacyclohexadecin-16(18aH)-one, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-18,18a-dihydroxy-2-methyl-
CID 579930
2,2,3-Trimethoxy-3,5-dihydronaphthalen-1-one
CID 67858897
5-(Hydroxymethyl)-2,2-dimethoxydodec-4-en-6-one
CID 90955409
2-hydroxy-3-methyl-7-[(2S)-oxan-2-yl]cyclohepta-2,4,6-trien-1-one
CID 156279059
(7-Ethyl-9-hydroxy-3,6-dioxoundec-7-en-4-yl) 4-ethylhexa-2,4-dienoate
CID 173779659
4-hydroxy-2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
CID 176639772
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-(methoxymethoxy)-5-pentylcyclohexa-2,4-dien-1-one
CID 177067672
2-hydroxy-6-[1-(methoxymethoxy)-5-methylhex-5-enyl]-2H-pyran-5-one
CID 10378424

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one (CID 101141674) is 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is C=CCCCCC(O)C1=CC=CC(OC)(OC)C1=O.
What is the InChIKey of 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is GTBGEIWCZWCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-5-6-7-10-13(16)12-9-8-11-15(18-2,19-3)14(12)17/h4,8-9,11,13,16H,1,5-7,10H2,2-3H3.
What are the key properties of 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one?
2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhept-6-enyl)-6,6-dimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101141674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).