1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane

C40H60 — CID 15363826

IUPAC1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane
SMILESCCCCCCC#CC(C#CCCCCCC)=C1CCC(=C(C#CCCCCCC)C#CCCCCCC)CC1
InChIInChI=1S/C40H60/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)39-33-35-40(36-34-39)38(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,33-36H2,1-4H3
InChIKeyYCTZQZKGLGXRQR-UHFFFAOYSA-N
MW540.92 g/mol
LogP12.05
Rot. Bonds16

About 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane

1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane (PubChem CID 15363826) has the molecular formula C40H60 and a molecular weight of 540.92 g/mol. Its IUPAC name is 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane.

Molecular Properties

Compound Name1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane
PubChem CID15363826
Molecular FormulaC40H60
Molecular Weight540.92 g/mol
Exact Mass540.47
IUPAC Name1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane
SMILESCCCCCCC#CC(C#CCCCCCC)=C1CCC(=C(C#CCCCCCC)C#CCCCCCC)CC1
InChIInChI=1S/C40H60/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)39-33-35-40(36-34-39)38(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,33-36H2,1-4H3
InChIKeyYCTZQZKGLGXRQR-UHFFFAOYSA-N
XLogP12.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
7-Butyl-8-(hex-1-yn-1-yl)tetradec-7-ene-5,9-diyne
CID 13416359
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
7-Hex-1-ynyl-8-pentyltetradec-7-en-5,9-diyne
CID 135010410
(E)-7-butyl-8-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010411
8-Butyl-7-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010412
(Z)-7-butyl-8-hex-1-ynylpentadec-7-en-5,9-diyne
CID 135010413
7-Hex-1-ynyl-8-pentylpentadec-7-en-5,9-diyne
CID 135010414
(E)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
CID 135010415
(Z)-8-butyl-9-hex-1-ynylhexadec-8-en-6,10-diyne
CID 135010416

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane?
The IUPAC name of 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane (CID 15363826) is 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane.
What is the SMILES notation for 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane?
The canonical SMILES for 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane is CCCCCCC#CC(C#CCCCCCC)=C1CCC(=C(C#CCCCCCC)C#CCCCCCC)CC1.
What is the InChIKey of 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane?
The InChIKey is YCTZQZKGLGXRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)39-33-35-40(36-34-39)38(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-24,33-36H2,1-4H3.
What are the key properties of 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane?
1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane has a molecular weight of 540.92 g/mol, XLogP of 12.05, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(heptadeca-7,10-diyn-9-ylidene)cyclohexane is sourced from PubChem (CID 15363826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).