4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol

C14H24O2 — CID 123837997

IUPAC4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol
SMILESCC1=CC=C(CC(CC(C)C)C(O)O)CC1
InChIInChI=1S/C14H24O2/c1-10(2)8-13(14(15)16)9-12-6-4-11(3)5-7-12/h4,6,10,13-16H,5,7-9H2,1-3H3
InChIKeyAEGKYHPDKACROG-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.02
Rot. Bonds5

About 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol

4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol (PubChem CID 123837997) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol.

Molecular Properties

Compound Name4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol
PubChem CID123837997
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol
SMILESCC1=CC=C(CC(CC(C)C)C(O)O)CC1
InChIInChI=1S/C14H24O2/c1-10(2)8-13(14(15)16)9-12-6-4-11(3)5-7-12/h4,6,10,13-16H,5,7-9H2,1-3H3
InChIKeyAEGKYHPDKACROG-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol?
The IUPAC name of 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol (CID 123837997) is 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol.
What is the SMILES notation for 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol?
The canonical SMILES for 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol is CC1=CC=C(CC(CC(C)C)C(O)O)CC1.
What is the InChIKey of 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol?
The InChIKey is AEGKYHPDKACROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)8-13(14(15)16)9-12-6-4-11(3)5-7-12/h4,6,10,13-16H,5,7-9H2,1-3H3.
What are the key properties of 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol?
4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol has a molecular weight of 224.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,1-diol is sourced from PubChem (CID 123837997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).