2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one

C20H34O2 — CID 70336436

IUPAC2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCC1=C(C)CC(C)=C(CO)C1=O
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(2)14-17(3)19(15-21)20(18)22/h21H,4-15H2,1-3H3
InChIKeyYNBOFBCDABBHBO-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.51
Rot. Bonds11

About 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one

2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one (PubChem CID 70336436) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
PubChem CID70336436
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCC1=C(C)CC(C)=C(CO)C1=O
InChIInChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(2)14-17(3)19(15-21)20(18)22/h21H,4-15H2,1-3H3
InChIKeyYNBOFBCDABBHBO-UHFFFAOYSA-N
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibutyl-4,5-dipropylcyclopenta-2,4-dien-1-one
CID 86058900
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
2-(2-hydroxyethyl)-3,6-dimethoxy-5-pentylcyclohexa-2,5-diene-1,4-dione
CID 131717988
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
3-methyl-4-octylfuran-2,5-dione
CID 71750494
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
4,5-dihydroxy-3-(hydroxymethyl)-2-pentylcyclohex-2-en-1-one
CID 51136325
(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid
CID 169019327
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
2-(bromomethyl)-3-decyl-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 150014238

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one (CID 70336436) is 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one is CCCCCCCCCCCC1=C(C)CC(C)=C(CO)C1=O.
What is the InChIKey of 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one?
The InChIKey is YNBOFBCDABBHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-4-5-6-7-8-9-10-11-12-13-18-16(2)14-17(3)19(15-21)20(18)22/h21H,4-15H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one?
2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one has a molecular weight of 306.49 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,5-dimethyl-6-undecylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70336436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).