2-heptoxycyclohexa-1,3-diene

C13H22O — CID 21485321

IUPAC2-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h7,10-11H,2-6,8-9,12H2,1H3
InChIKeyOCORMMRXBZVJLY-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.21
Rot. Bonds7

About 2-heptoxycyclohexa-1,3-diene

2-heptoxycyclohexa-1,3-diene (PubChem CID 21485321) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-heptoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-heptoxycyclohexa-1,3-diene
PubChem CID21485321
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-heptoxycyclohexa-1,3-diene
SMILESCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C13H22O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h7,10-11H,2-6,8-9,12H2,1H3
InChIKeyOCORMMRXBZVJLY-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-heptoxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylhexoxy)cyclohexa-1,3-diene
CID 19850583
ethane;4-octadecoxycyclohepta-2,4-dien-1-amine;propane;uranium
CID 142260235
1-(3-cyclohexa-1,5-dien-1-yloxypropoxy)-2-methylbenzene
CID 70909815
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
2-hexoxy-5,5-dimethoxycyclohexa-1,3-diene
CID 174365510
methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
CID 21280339
1-cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
1-nonoxycyclopenta-1,3-diene
CID 175032458
2-buta-2,3-dien-2-yl-5-decoxycyclohepta-1,3,5-triene
CID 144958919
1,4-di(tetradecoxy)benzene
CID 57023723
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-heptoxycyclohexa-1,3-diene?
The IUPAC name of 2-heptoxycyclohexa-1,3-diene (CID 21485321) is 2-heptoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-heptoxycyclohexa-1,3-diene?
The canonical SMILES for 2-heptoxycyclohexa-1,3-diene is CCCCCCCOC1=CCCC=C1.
What is the InChIKey of 2-heptoxycyclohexa-1,3-diene?
The InChIKey is OCORMMRXBZVJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-5-9-12-14-13-10-7-6-8-11-13/h7,10-11H,2-6,8-9,12H2,1H3.
What are the key properties of 2-heptoxycyclohexa-1,3-diene?
2-heptoxycyclohexa-1,3-diene has a molecular weight of 194.32 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxycyclohexa-1,3-diene is sourced from PubChem (CID 21485321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).