1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol

C14H24O4 — CID 142945426

IUPAC1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol
SMILESCCC(O)CC(O)CCC1=CC(OC)=C(O)CC1
InChIInChI=1S/C14H24O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h8,11-12,15-17H,3-7,9H2,1-2H3
InChIKeyWDJAJQFJGVGAJR-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.42
Rot. Bonds7

About 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol

1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol (PubChem CID 142945426) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol
PubChem CID142945426
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol
SMILESCCC(O)CC(O)CCC1=CC(OC)=C(O)CC1
InChIInChI=1S/C14H24O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h8,11-12,15-17H,3-7,9H2,1-2H3
InChIKeyWDJAJQFJGVGAJR-UHFFFAOYSA-N
XLogP2.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-octyl-2H-pyran
CID 85787136
2-[(2R,5Z,6E)-6-ethylidene-5-(2-fluoroethylidene)oxan-2-yl]ethanol
CID 88052027
3-(4-Methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
CID 11045033
(2R,4R)-2-[(E)-prop-1-enyl]-2,3,4,5,6,7-hexahydrocyclopenta[b]pyran-4-ol
CID 102385262
1-[(Z)-1,2-dimethoxyethenyl]cyclohexene
CID 134985663
Carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
CID 11045032
3-(1-Ethoxyethenyl)cyclohex-2-en-1-ol
CID 12769018
6-(2H-pyran-4-yl)hexan-1-ol
CID 19797287
2-(1-Hydroxyhexadecylidene)-5-(hydroxymethylidene)cyclohexa-3,6-diene-1,3-diol
CID 57155453
1,6-Dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-diol
CID 67095718
2-hept-1-en-2-yl-2H-pyran
CID 68132431
2-ethenyl-3-pentyl-2H-pyran
CID 70630974

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol?
The IUPAC name of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol (CID 142945426) is 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol.
What is the SMILES notation for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol?
The canonical SMILES for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol is CCC(O)CC(O)CCC1=CC(OC)=C(O)CC1.
What is the InChIKey of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol?
The InChIKey is WDJAJQFJGVGAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h8,11-12,15-17H,3-7,9H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol?
1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol has a molecular weight of 256.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol is sourced from PubChem (CID 142945426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).