1-dodecylcyclohexa-1,3-diene

C18H32 — CID 22155043

IUPAC1-dodecylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1=CC=CCC1
InChIInChI=1S/C18H32/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13,16H,2-10,12,14-15,17H2,1H3
InChIKeyPKIHNVUWXWCUKB-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.57
Rot. Bonds11

About 1-dodecylcyclohexa-1,3-diene

1-dodecylcyclohexa-1,3-diene (PubChem CID 22155043) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1-dodecylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-dodecylcyclohexa-1,3-diene
PubChem CID22155043
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1-dodecylcyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1=CC=CCC1
InChIInChI=1S/C18H32/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13,16H,2-10,12,14-15,17H2,1H3
InChIKeyPKIHNVUWXWCUKB-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-dodecylcyclohexa-1,3-diene?
The IUPAC name of 1-dodecylcyclohexa-1,3-diene (CID 22155043) is 1-dodecylcyclohexa-1,3-diene.
What is the SMILES notation for 1-dodecylcyclohexa-1,3-diene?
The canonical SMILES for 1-dodecylcyclohexa-1,3-diene is CCCCCCCCCCCCC1=CC=CCC1.
What is the InChIKey of 1-dodecylcyclohexa-1,3-diene?
The InChIKey is PKIHNVUWXWCUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13,16H,2-10,12,14-15,17H2,1H3.
What are the key properties of 1-dodecylcyclohexa-1,3-diene?
1-dodecylcyclohexa-1,3-diene has a molecular weight of 248.45 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylcyclohexa-1,3-diene is sourced from PubChem (CID 22155043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).