6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne

C50H72 — CID 141370048

IUPAC6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne
SMILESC#CCCC(C#CCCCC)(C(C=CCCCCC)=C(C#CCCCCC)C#CCCCCCC)C(C#CCC)(C#CCCC)C=CCCC
InChIInChI=1S/C50H72/c1-9-17-25-29-32-34-40-47(39-33-30-26-18-10-2)48(41-35-31-27-19-11-3)50(45-24-16-8,46-38-28-20-12-4)49(42-23-15-7,43-36-21-13-5)44-37-22-14-6/h8,35-36,41,43H,9-15,17-22,24-32,45H2,1-7H3
InChIKeyANPQHNKUARUFQU-UHFFFAOYSA-N
MW673.13 g/mol
LogP14.13
Rot. Bonds22

About 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne

6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne (PubChem CID 141370048) has the molecular formula C50H72 and a molecular weight of 673.13 g/mol. Its IUPAC name is 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne.

Molecular Properties

Compound Name6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne
PubChem CID141370048
Molecular FormulaC50H72
Molecular Weight673.13 g/mol
Exact Mass672.56
IUPAC Name6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne
SMILESC#CCCC(C#CCCCC)(C(C=CCCCCC)=C(C#CCCCCC)C#CCCCCCC)C(C#CCC)(C#CCCC)C=CCCC
InChIInChI=1S/C50H72/c1-9-17-25-29-32-34-40-47(39-33-30-26-18-10-2)48(41-35-31-27-19-11-3)50(45-24-16-8,46-38-28-20-12-4)49(42-23-15-7,43-36-21-13-5)44-37-22-14-6/h8,35-36,41,43H,9-15,17-22,24-32,45H2,1-7H3
InChIKeyANPQHNKUARUFQU-UHFFFAOYSA-N
XLogP14.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.13
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne with MolForge

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Related Compounds

(E)-7,8-bis[(E)-pent-1-enyl]tetradec-7-en-5,9-diyne
CID 101157076
heptacos-3-en-1,8,14,20-tetrayne
CID 163086579
acetylene;1-bromobutane;1-bromodecane;dodec-1-yne;(Z)-hexadec-5-ene;(Z)-hexadec-11-en-1-ol;hexadec-5-yne;molecular hydrogen
CID 158711970
dodec-2-yn-1-ol;undec-1-yne
CID 159187023
3-methylundec-1-en-4-yn-3-ol
CID 121007343
5-bromopent-1-ene;hex-1-yne;undec-1-en-6-yne
CID 161104978
(Z)-tridec-4-ene
CID 5362712
(Z)-tridec-6-ene;(Z)-undec-4-ene
CID 161365587
nonacos-4-yne
CID 22223961
oct-1-yne
CID 19597608
pentacos-4-yne
CID 22223888
henicosa-4,14-diene
CID 91309991

Frequently Asked Questions

What is the IUPAC name of 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne?
The IUPAC name of 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne (CID 141370048) is 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne.
What is the SMILES notation for 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne?
The canonical SMILES for 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne is C#CCCC(C#CCCCC)(C(C=CCCCCC)=C(C#CCCCCC)C#CCCCCCC)C(C#CCC)(C#CCCC)C=CCCC.
What is the InChIKey of 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne?
The InChIKey is ANPQHNKUARUFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72/c1-9-17-25-29-32-34-40-47(39-33-30-26-18-10-2)48(41-35-31-27-19-11-3)50(45-24-16-8,46-38-28-20-12-4)49(42-23-15-7,43-36-21-13-5)44-37-22-14-6/h8,35-36,41,43H,9-15,17-22,24-32,45H2,1-7H3.
What are the key properties of 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne?
6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne has a molecular weight of 673.13 g/mol, XLogP of 14.13, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-ynyl-7-but-3-ynyl-8-hept-1-enyl-9-hept-1-ynyl-7-hex-1-ynyl-6-pent-1-ynylheptadeca-4,8-dien-10-yne is sourced from PubChem (CID 141370048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).