5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol

C15H24O2 — CID 163778431

IUPAC5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol
SMILESC=CCC1=C(O)CC(CC)(CC)C(CCO)=C1
InChIInChI=1S/C15H24O2/c1-4-7-12-10-13(8-9-16)15(5-2,6-3)11-14(12)17/h4,10,16-17H,1,5-9,11H2,2-3H3
InChIKeyMMMWSFGFTOUAAH-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.89
Rot. Bonds6

About 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol

5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol (PubChem CID 163778431) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol
PubChem CID163778431
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol
SMILESC=CCC1=C(O)CC(CC)(CC)C(CCO)=C1
InChIInChI=1S/C15H24O2/c1-4-7-12-10-13(8-9-16)15(5-2,6-3)11-14(12)17/h4,10,16-17H,1,5-9,11H2,2-3H3
InChIKeyMMMWSFGFTOUAAH-UHFFFAOYSA-N
XLogP3.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

beta-Micropteroxanthin
CID 131752384
(1S,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 21631034
4,14-Retro-retinol
CID 5378255
(1R,2R)-5-ethenyl-3,3-dimethylcyclohex-4-ene-1,2-diol
CID 21603645
(1R,4Z)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 162932892
(1R,4E)-4-(2-hydroxyethylidene)-6,6-dimethylcyclohex-2-en-1-ol
CID 162932893
4-Ethenyl-3,5,5-trimethylcyclohex-3-en-1-ol
CID 91753281
2-Cyclohexen-1-ol, 3-ethenyl-5,5-dimethyl-
CID 10986444
Toluol-n-Butanol-Wasser
CID 129649645
1-Butylphenylmethanol
CID 129676419
2-Cyclohexen-1-ol, 4-(2-hydroxyethylidene)-6,6-dimethyl-, (E)-(+)-
CID 21603643
Vitamin A Impurity 7
CID 71772281

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol (CID 163778431) is 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol is C=CCC1=C(O)CC(CC)(CC)C(CCO)=C1.
What is the InChIKey of 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol?
The InChIKey is MMMWSFGFTOUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-7-12-10-13(8-9-16)15(5-2,6-3)11-14(12)17/h4,10,16-17H,1,5-9,11H2,2-3H3.
What are the key properties of 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol?
5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol has a molecular weight of 236.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-4-(2-hydroxyethyl)-2-prop-2-enylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 163778431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).