3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol

C14H24O2 — CID 155514028

IUPAC3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol
SMILESCCCCCCCC1=CC(O)C=C(OC)C1
InChIInChI=1S/C14H24O2/c1-3-4-5-6-7-8-12-9-13(15)11-14(10-12)16-2/h9,11,13,15H,3-8,10H2,1-2H3
InChIKeyQLFVXFRIBYLSOM-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds7

About 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol

3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol (PubChem CID 155514028) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol
PubChem CID155514028
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol
SMILESCCCCCCCC1=CC(O)C=C(OC)C1
InChIInChI=1S/C14H24O2/c1-3-4-5-6-7-8-12-9-13(15)11-14(10-12)16-2/h9,11,13,15H,3-8,10H2,1-2H3
InChIKeyQLFVXFRIBYLSOM-UHFFFAOYSA-N
XLogP3.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol?
The IUPAC name of 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol (CID 155514028) is 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol?
The canonical SMILES for 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol is CCCCCCCC1=CC(O)C=C(OC)C1.
What is the InChIKey of 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol?
The InChIKey is QLFVXFRIBYLSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-5-6-7-8-12-9-13(15)11-14(10-12)16-2/h9,11,13,15H,3-8,10H2,1-2H3.
What are the key properties of 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol?
3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol has a molecular weight of 224.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-methoxycyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 155514028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).