hept-2-ynylidenecyclopentadecane

C22H38 — CID 86052684

IUPAChept-2-ynylidenecyclopentadecane
SMILESCCCCC#CC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C22H38/c1-2-3-4-13-16-19-22-20-17-14-11-9-7-5-6-8-10-12-15-18-21-22/h19H,2-12,14-15,17-18,20-21H2,1H3
InChIKeyODXKMBUFGZAZPU-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.58
Rot. Bonds2

About hept-2-ynylidenecyclopentadecane

hept-2-ynylidenecyclopentadecane (PubChem CID 86052684) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is hept-2-ynylidenecyclopentadecane.

Molecular Properties

Compound Namehept-2-ynylidenecyclopentadecane
PubChem CID86052684
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Namehept-2-ynylidenecyclopentadecane
SMILESCCCCC#CC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C22H38/c1-2-3-4-13-16-19-22-20-17-14-11-9-7-5-6-8-10-12-15-18-21-22/h19H,2-12,14-15,17-18,20-21H2,1H3
InChIKeyODXKMBUFGZAZPU-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.58
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

Cembrene C
CID 14336535
4-Hexadecen-6-yne, (E)-
CID 5365640
8-Heptadecene, 9-octyl-
CID 292287
1,8,15-Heptadecatriene-11,13-diyne
CID 149752
(8E,15E)-1,8,15-Heptadecatriene-11,13-diyne
CID 131751122
(3E,15Z)-docosa-3,15-dien-1-yne
CID 44584674
1-Hexadecyl-cyclopentene
CID 19000578
1-Dodecyl-cyclopentene
CID 54360767
3-Heptadecen-5-yne, (Z)-
CID 5367448
(E)-9-methyloctadec-9-ene
CID 14825491
1,8,15-Heptadecatriene-11,13-diyne, (E,E)-
CID 19801361
9-Methyloctadec-9-ene
CID 54259429

Frequently Asked Questions

What is the IUPAC name of hept-2-ynylidenecyclopentadecane?
The IUPAC name of hept-2-ynylidenecyclopentadecane (CID 86052684) is hept-2-ynylidenecyclopentadecane.
What is the SMILES notation for hept-2-ynylidenecyclopentadecane?
The canonical SMILES for hept-2-ynylidenecyclopentadecane is CCCCC#CC=C1CCCCCCCCCCCCCC1.
What is the InChIKey of hept-2-ynylidenecyclopentadecane?
The InChIKey is ODXKMBUFGZAZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-2-3-4-13-16-19-22-20-17-14-11-9-7-5-6-8-10-12-15-18-21-22/h19H,2-12,14-15,17-18,20-21H2,1H3.
What are the key properties of hept-2-ynylidenecyclopentadecane?
hept-2-ynylidenecyclopentadecane has a molecular weight of 302.55 g/mol, XLogP of 7.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-ynylidenecyclopentadecane is sourced from PubChem (CID 86052684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).