2-dodecoxycyclohexa-1,3-diene

C18H32O — CID 18957583

IUPAC2-dodecoxycyclohexa-1,3-diene
SMILESCCCCCCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h12,15-16H,2-11,13-14,17H2,1H3
InChIKeyICCVJHWIOAAYMO-UHFFFAOYSA-N
MW264.45 g/mol
LogP6.16
Rot. Bonds12

About 2-dodecoxycyclohexa-1,3-diene

2-dodecoxycyclohexa-1,3-diene (PubChem CID 18957583) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 2-dodecoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-dodecoxycyclohexa-1,3-diene
PubChem CID18957583
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name2-dodecoxycyclohexa-1,3-diene
SMILESCCCCCCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h12,15-16H,2-11,13-14,17H2,1H3
InChIKeyICCVJHWIOAAYMO-UHFFFAOYSA-N
XLogP6.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxycyclohexa-1,3-diene?
The IUPAC name of 2-dodecoxycyclohexa-1,3-diene (CID 18957583) is 2-dodecoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-dodecoxycyclohexa-1,3-diene?
The canonical SMILES for 2-dodecoxycyclohexa-1,3-diene is CCCCCCCCCCCCOC1=CCCC=C1.
What is the InChIKey of 2-dodecoxycyclohexa-1,3-diene?
The InChIKey is ICCVJHWIOAAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18/h12,15-16H,2-11,13-14,17H2,1H3.
What are the key properties of 2-dodecoxycyclohexa-1,3-diene?
2-dodecoxycyclohexa-1,3-diene has a molecular weight of 264.45 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxycyclohexa-1,3-diene is sourced from PubChem (CID 18957583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).