(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene

C13H20 — CID 5352569

IUPAC(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene
SMILESCC1/C=C/CC/C=C/CC/C=C/C1
InChIInChI=1S/C13H20/c1-13-11-9-7-5-3-2-4-6-8-10-12-13/h2-3,8-11,13H,4-7,12H2,1H3/b3-2+,10-8+,11-9+
InChIKeyOQDOPRBIIHXPJP-PVXCSLJCSA-N
MW176.30 g/mol
LogP4.26
Rot. Bonds

About (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene

(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene (PubChem CID 5352569) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene
PubChem CID5352569
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene
SMILESCC1/C=C/CC/C=C/CC/C=C/C1
InChIInChI=1S/C13H20/c1-13-11-9-7-5-3-2-4-6-8-10-12-13/h2-3,8-11,13H,4-7,12H2,1H3/b3-2+,10-8+,11-9+
InChIKeyOQDOPRBIIHXPJP-PVXCSLJCSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1Z,5E,9E)-3-methylcyclododeca-1,5,9-triene
CID 5352590
(1Z,4Z,8Z)-6-methylcycloundeca-1,4,8-triene
CID 5352577
3-methylcyclobutene;sulfane
CID 90110313
(3S)-3-methylcyclopentene
CID 11018803
(3R,4R)-3,4-dimethylcycloocta-1,5-diene
CID 129383569
[(2Z,6Z)-4-methylcyclonona-2,6-dien-1-yl]methanol
CID 11126645
1,6-dimethylcyclodeca-1,3,7-triene
CID 91114782
ethane;3-methylcyclohexene
CID 145337562
(3Z,6E,9S,10Z)-2-ethyl-9-methyl-1-azacyclopentadeca-3,6,10-triene
CID 166795221
(1Z)-3-methylcyclopentadecene
CID 140520640
(1Z)-3,6-dimethylcyclooctene
CID 159575743
butane;3-methylcyclopentene
CID 143221247

Frequently Asked Questions

What is the IUPAC name of (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene?
The IUPAC name of (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene (CID 5352569) is (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene.
What is the SMILES notation for (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene?
The canonical SMILES for (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene is CC1/C=C/CC/C=C/CC/C=C/C1.
What is the InChIKey of (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene?
The InChIKey is OQDOPRBIIHXPJP-PVXCSLJCSA-N. The full InChI is InChI=1S/C13H20/c1-13-11-9-7-5-3-2-4-6-8-10-12-13/h2-3,8-11,13H,4-7,12H2,1H3/b3-2+,10-8+,11-9+.
What are the key properties of (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene?
(1E,5E,9E)-3-methylcyclododeca-1,5,9-triene has a molecular weight of 176.30 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E,9E)-3-methylcyclododeca-1,5,9-triene is sourced from PubChem (CID 5352569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).