(7E)-7-butylheptadeca-7,9,10-trien-5-yne

C21H34 — CID 14979784

IUPAC(7E)-7-butylheptadeca-7,9,10-trien-5-yne
SMILESCCCCC#C/C(=C/C=C=CCCCCCC)CCCC
InChIInChI=1S/C21H34/c1-4-7-10-12-13-14-15-17-20-21(18-9-6-3)19-16-11-8-5-2/h14,17,20H,4-13,18H2,1-3H3/b21-20+
InChIKeyRJCHMPNHUYEVHV-QZQOTICOSA-N
MW286.50 g/mol
LogP6.98
Rot. Bonds11

About (7E)-7-butylheptadeca-7,9,10-trien-5-yne

(7E)-7-butylheptadeca-7,9,10-trien-5-yne (PubChem CID 14979784) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (7E)-7-butylheptadeca-7,9,10-trien-5-yne.

Molecular Properties

Compound Name(7E)-7-butylheptadeca-7,9,10-trien-5-yne
PubChem CID14979784
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(7E)-7-butylheptadeca-7,9,10-trien-5-yne
SMILESCCCCC#C/C(=C/C=C=CCCCCCC)CCCC
InChIInChI=1S/C21H34/c1-4-7-10-12-13-14-15-17-20-21(18-9-6-3)19-16-11-8-5-2/h14,17,20H,4-13,18H2,1-3H3/b21-20+
InChIKeyRJCHMPNHUYEVHV-QZQOTICOSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-Methyl-4-methylideneoct-2-ene
CID 121232770
Cembrene C
CID 14336535
Heptadeca-2,8,10-trien-4,6-diyne
CID 153991204
5,9,14,18,22-Pentamethyl-tricosa-5,9,13,17,21-pentaen-1-yne
CID 14544609
5,9,14,18-Tetramethyl-docosa-5,9,13,17-tetraene-1,21-diyne
CID 14544610
(1Z,5Z,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
CID 90658459
5,8-Dibutyldodeca-5,7-diene
CID 13639295
1-Hex-1-ynyl-cyclohexene
CID 11147892
(5Z)-5-prop-1-ynylpentadeca-1,5,7,8,14-pentaene
CID 10263693
Tributyl-[2-(cyclohexen-1-yl)ethynyl]stannane
CID 11025666
Hept-2-ynylidenecyclopentadecane
CID 86052684
(2E)-3-Methyl-4-methylideneoct-2-ene
CID 121232771

Frequently Asked Questions

What is the IUPAC name of (7E)-7-butylheptadeca-7,9,10-trien-5-yne?
The IUPAC name of (7E)-7-butylheptadeca-7,9,10-trien-5-yne (CID 14979784) is (7E)-7-butylheptadeca-7,9,10-trien-5-yne.
What is the SMILES notation for (7E)-7-butylheptadeca-7,9,10-trien-5-yne?
The canonical SMILES for (7E)-7-butylheptadeca-7,9,10-trien-5-yne is CCCCC#C/C(=C/C=C=CCCCCCC)CCCC.
What is the InChIKey of (7E)-7-butylheptadeca-7,9,10-trien-5-yne?
The InChIKey is RJCHMPNHUYEVHV-QZQOTICOSA-N. The full InChI is InChI=1S/C21H34/c1-4-7-10-12-13-14-15-17-20-21(18-9-6-3)19-16-11-8-5-2/h14,17,20H,4-13,18H2,1-3H3/b21-20+.
What are the key properties of (7E)-7-butylheptadeca-7,9,10-trien-5-yne?
(7E)-7-butylheptadeca-7,9,10-trien-5-yne has a molecular weight of 286.50 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-butylheptadeca-7,9,10-trien-5-yne is sourced from PubChem (CID 14979784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).