5-octylcyclohexa-1,3-diene;propane;2H-triazole

C19H35N3 — CID 175505536

IUPAC5-octylcyclohexa-1,3-diene;propane;2H-triazole
SMILESCCC.CCCCCCCCC1C=CC=CC1.c1cn[nH]n1
InChIInChI=1S/C14H24.C3H8.C2H3N3/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-3-2;1-2-4-5-3-1/h7,9-10,12,14H,2-6,8,11,13H2,1H3;3H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyHVLCCNIFQQIEKY-UHFFFAOYSA-N
MW305.51 g/mol
LogP6.09
Rot. Bonds7

About 5-octylcyclohexa-1,3-diene;propane;2H-triazole

5-octylcyclohexa-1,3-diene;propane;2H-triazole (PubChem CID 175505536) has the molecular formula C19H35N3 and a molecular weight of 305.51 g/mol. Its IUPAC name is 5-octylcyclohexa-1,3-diene;propane;2H-triazole.

Molecular Properties

Compound Name5-octylcyclohexa-1,3-diene;propane;2H-triazole
PubChem CID175505536
Molecular FormulaC19H35N3
Molecular Weight305.51 g/mol
Exact Mass305.28
IUPAC Name5-octylcyclohexa-1,3-diene;propane;2H-triazole
SMILESCCC.CCCCCCCCC1C=CC=CC1.c1cn[nH]n1
InChIInChI=1S/C14H24.C3H8.C2H3N3/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-3-2;1-2-4-5-3-1/h7,9-10,12,14H,2-6,8,11,13H2,1H3;3H2,1-2H3;1-2H,(H,3,4,5)
InChIKeyHVLCCNIFQQIEKY-UHFFFAOYSA-N
XLogP6.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174421846
5-propylcyclohexa-1,3-diene
CID 13212987
5-(5-cyclopentylpentyl)cyclohexa-1,3-diene
CID 142426678
5-(3-methylheptyl)cyclohexa-1,3-diene
CID 23281661
4-cyclohexa-2,4-dien-1-ylbutanamide
CID 138478327
1-(3-cyclohexa-2,4-dien-1-ylpropyl)-3-methylpyrazole
CID 70949255
(3S)-3-nonylcyclopentene
CID 90814175
5-undecylcyclopenta-1,3-diene
CID 141280590
4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
CID 134569048
4-hexylcyclopentene
CID 10487053
5-(ethoxymethyl)cyclohexa-1,3-diene
CID 23229072
(3R)-3-hexylcyclohexene
CID 144775192

Frequently Asked Questions

What is the IUPAC name of 5-octylcyclohexa-1,3-diene;propane;2H-triazole?
The IUPAC name of 5-octylcyclohexa-1,3-diene;propane;2H-triazole (CID 175505536) is 5-octylcyclohexa-1,3-diene;propane;2H-triazole.
What is the SMILES notation for 5-octylcyclohexa-1,3-diene;propane;2H-triazole?
The canonical SMILES for 5-octylcyclohexa-1,3-diene;propane;2H-triazole is CCC.CCCCCCCCC1C=CC=CC1.c1cn[nH]n1.
What is the InChIKey of 5-octylcyclohexa-1,3-diene;propane;2H-triazole?
The InChIKey is HVLCCNIFQQIEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24.C3H8.C2H3N3/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14;1-3-2;1-2-4-5-3-1/h7,9-10,12,14H,2-6,8,11,13H2,1H3;3H2,1-2H3;1-2H,(H,3,4,5).
What are the key properties of 5-octylcyclohexa-1,3-diene;propane;2H-triazole?
5-octylcyclohexa-1,3-diene;propane;2H-triazole has a molecular weight of 305.51 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octylcyclohexa-1,3-diene;propane;2H-triazole is sourced from PubChem (CID 175505536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).