(Z)-6-butyl-5-iodohexadec-5-en-9-yne

C20H35I — CID 10873112

IUPAC(Z)-6-butyl-5-iodohexadec-5-en-9-yne
SMILESCCCCCCC#CCC/C(CCCC)=C(\I)CCCC
InChIInChI=1S/C20H35I/c1-4-7-10-11-12-13-14-15-17-19(16-8-5-2)20(21)18-9-6-3/h4-12,15-18H2,1-3H3/b20-19-
InChIKeyVZRYKWKIAISQIK-VXPUYCOJSA-N
MW402.40 g/mol
LogP7.81
Rot. Bonds12

About (Z)-6-butyl-5-iodohexadec-5-en-9-yne

(Z)-6-butyl-5-iodohexadec-5-en-9-yne (PubChem CID 10873112) has the molecular formula C20H35I and a molecular weight of 402.40 g/mol. Its IUPAC name is (Z)-6-butyl-5-iodohexadec-5-en-9-yne.

Molecular Properties

Compound Name(Z)-6-butyl-5-iodohexadec-5-en-9-yne
PubChem CID10873112
Molecular FormulaC20H35I
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name(Z)-6-butyl-5-iodohexadec-5-en-9-yne
SMILESCCCCCCC#CCC/C(CCCC)=C(\I)CCCC
InChIInChI=1S/C20H35I/c1-4-7-10-11-12-13-14-15-17-19(16-8-5-2)20(21)18-9-6-3/h4-12,15-18H2,1-3H3/b20-19-
InChIKeyVZRYKWKIAISQIK-VXPUYCOJSA-N
XLogP7.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

8-Hept-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 11984056
9-Hexyl-10-oct-1-ynyloctadec-9-en-7,11-diyne
CID 13416360
(E)-12,13-diethynyltetracos-12-ene
CID 101901296
(E)-12,13-bis(prop-1-ynyl)tetracos-12-ene
CID 102583899
Tributylvinylethynylstannane
CID 129803710
7-Hex-1-ynyl-8-pentyltetradec-7-en-5,9-diyne
CID 135010410
7-Hex-1-ynyl-8-pentylpentadec-7-en-5,9-diyne
CID 135010414
(Z)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010418
(E)-8-hex-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010419
8-Hept-1-ynyl-7-pentylpentadec-7-en-5,9-diyne
CID 135010421
(Z)-8-hex-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 135010422
(E)-8-hex-1-ynyl-9-pentylhexadec-8-en-6,10-diyne
CID 135010423

Frequently Asked Questions

What is the IUPAC name of (Z)-6-butyl-5-iodohexadec-5-en-9-yne?
The IUPAC name of (Z)-6-butyl-5-iodohexadec-5-en-9-yne (CID 10873112) is (Z)-6-butyl-5-iodohexadec-5-en-9-yne.
What is the SMILES notation for (Z)-6-butyl-5-iodohexadec-5-en-9-yne?
The canonical SMILES for (Z)-6-butyl-5-iodohexadec-5-en-9-yne is CCCCCCC#CCC/C(CCCC)=C(\I)CCCC.
What is the InChIKey of (Z)-6-butyl-5-iodohexadec-5-en-9-yne?
The InChIKey is VZRYKWKIAISQIK-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H35I/c1-4-7-10-11-12-13-14-15-17-19(16-8-5-2)20(21)18-9-6-3/h4-12,15-18H2,1-3H3/b20-19-.
What are the key properties of (Z)-6-butyl-5-iodohexadec-5-en-9-yne?
(Z)-6-butyl-5-iodohexadec-5-en-9-yne has a molecular weight of 402.40 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-butyl-5-iodohexadec-5-en-9-yne is sourced from PubChem (CID 10873112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).