(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne

C17H26 — CID 15721130

IUPAC(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
SMILESCC#C/C(C)=C\C=C=C(CCCC)CCCC
InChIInChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12-
InChIKeyBJXDISSJROEYLH-VBKFSLOCSA-N
MW230.39 g/mol
LogP5.42
Rot. Bonds7

About (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne

(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne (PubChem CID 15721130) has the molecular formula C17H26 and a molecular weight of 230.39 g/mol. Its IUPAC name is (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne.

Molecular Properties

Compound Name(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
PubChem CID15721130
Molecular FormulaC17H26
Molecular Weight230.39 g/mol
Exact Mass230.20
IUPAC Name(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
SMILESCC#C/C(C)=C\C=C=C(CCCC)CCCC
InChIInChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12-
InChIKeyBJXDISSJROEYLH-VBKFSLOCSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.39
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-Pentadecyne, 9-methylene-
CID 11816883
(5Z)-5-prop-1-ynylpentadeca-1,5,7,8,14-pentaene
CID 10263693
Hept-2-ynylidenecyclopentadecane
CID 86052684
5,6-Dipropyldeca-4,6-diene
CID 11123092
(3E,5Z,8E,14Z)-5-[(E)-but-2-enyl]-3,6-dimethyl-9,11,12-trimethylidene-8-(2-methylprop-2-enylidene)heptadeca-3,5,14-trien-1-yne
CID 5289537
(3E,5Z)-4,5,6-triethyldodeca-3,5-dien-7-yne
CID 10900945
1-Hex-1-ynyl-2-(4-methylpenta-1,2,3-trienyl)cyclopentene
CID 10998721
1-(4-Methylpenta-1,2,3-trienyl)-2-oct-1-ynylcyclopentene
CID 11064998
(7Z)-7-butylheptadeca-7,9,10-trien-5-yne
CID 11077013
(5Z)-6-butyl-2-methyldodeca-2,3,5-trien-7-yne
CID 14979783
(7E)-7-butylheptadeca-7,9,10-trien-5-yne
CID 14979784
(4E)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne
CID 15721129

Frequently Asked Questions

What is the IUPAC name of (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The IUPAC name of (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne (CID 15721130) is (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne.
What is the SMILES notation for (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The canonical SMILES for (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne is CC#C/C(C)=C\C=C=C(CCCC)CCCC.
What is the InChIKey of (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
The InChIKey is BJXDISSJROEYLH-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H26/c1-5-8-13-17(14-9-6-2)15-10-12-16(4)11-7-3/h10,12H,5-6,8-9,13-14H2,1-4H3/b16-12-.
What are the key properties of (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne?
(4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne has a molecular weight of 230.39 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-8-butyl-4-methyldodeca-4,6,7-trien-2-yne is sourced from PubChem (CID 15721130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).