[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)

C17H26O6 — CID 175550836

IUPAC[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC1(CO)C=CC=CC1CO
InChIInChI=1S/C9H14O2.2C4H6O2/c1-9(7-11)5-3-2-4-8(9)6-10;2*1-3(2)4(5)6/h2-5,8,10-11H,6-7H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyXETACAWKTWRSER-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.01
Rot. Bonds4

About [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)

[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid) (PubChem CID 175550836) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
PubChem CID175550836
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC1(CO)C=CC=CC1CO
InChIInChI=1S/C9H14O2.2C4H6O2/c1-9(7-11)5-3-2-4-8(9)6-10;2*1-3(2)4(5)6/h2-5,8,10-11H,6-7H2,1H3;2*1H2,2H3,(H,5,6)
InChIKeyXETACAWKTWRSER-UHFFFAOYSA-N
XLogP2.01
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
[6-(hydroxymethyl)-1-methoxycyclohexa-2,4-dien-1-yl] acetate
CID 151304528
6-(hydroxymethyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
CID 67553081
[2-(hydroxymethyl)cyclopropyl]methanol;bis(2-methylprop-2-enoic acid)
CID 68927057
aminomethanol;2-methylprop-2-enoic acid
CID 122684678
bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
1-cyclopenta-2,4-dien-1-yl-2-methylprop-2-en-1-one
CID 87460656
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304764

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid) (CID 175550836) is [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CC1(CO)C=CC=CC1CO.
What is the InChIKey of [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)?
The InChIKey is XETACAWKTWRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.2C4H6O2/c1-9(7-11)5-3-2-4-8(9)6-10;2*1-3(2)4(5)6/h2-5,8,10-11H,6-7H2,1H3;2*1H2,2H3,(H,5,6).
What are the key properties of [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)?
[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid) has a molecular weight of 326.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 175550836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).