heptacos-3-en-1,8,14,20-tetrayne

C27H38 — CID 163086579

IUPACheptacos-3-en-1,8,14,20-tetrayne
SMILESC#CC=CCCCC#CCCCCC#CCCCCC#CCCCCCC
InChIInChI=1S/C27H38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,5,7H,4,6,8-13,18-25H2,2H3
InChIKeyPGEJKFKAMOWOBK-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.45
Rot. Bonds13

About heptacos-3-en-1,8,14,20-tetrayne

heptacos-3-en-1,8,14,20-tetrayne (PubChem CID 163086579) has the molecular formula C27H38 and a molecular weight of 362.60 g/mol. Its IUPAC name is heptacos-3-en-1,8,14,20-tetrayne.

Molecular Properties

Compound Nameheptacos-3-en-1,8,14,20-tetrayne
PubChem CID163086579
Molecular FormulaC27H38
Molecular Weight362.60 g/mol
Exact Mass362.30
IUPAC Nameheptacos-3-en-1,8,14,20-tetrayne
SMILESC#CC=CCCCC#CCCCCC#CCCCCC#CCCCCCC
InChIInChI=1S/C27H38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,5,7H,4,6,8-13,18-25H2,2H3
InChIKeyPGEJKFKAMOWOBK-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.45
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

non-3-en-1-yne
CID 556159
(Z)-heptadec-8-en-6-yne
CID 101260338
(Z)-hexadec-5-en-9-yne;hydrobromide
CID 88713711
(3E,13E)-hexadeca-3,13-dien-1,15-diyne
CID 101416454
henicos-8-yne
CID 22224321
trimethyl-[(E)-tetradec-2-en-7-ynyl]silane
CID 102119470
(E)-octadec-7-en-9,11-diyne
CID 101092836
(Z)-pentadec-6-en-9-yne
CID 10703505
(3Z,9Z)-dodeca-3,9-dien-1,11-diyne
CID 11693943
(E)-tridec-4-en-6-yn-1-ol
CID 15420486
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961

Frequently Asked Questions

What is the IUPAC name of heptacos-3-en-1,8,14,20-tetrayne?
The IUPAC name of heptacos-3-en-1,8,14,20-tetrayne (CID 163086579) is heptacos-3-en-1,8,14,20-tetrayne.
What is the SMILES notation for heptacos-3-en-1,8,14,20-tetrayne?
The canonical SMILES for heptacos-3-en-1,8,14,20-tetrayne is C#CC=CCCCC#CCCCCC#CCCCCC#CCCCCCC.
What is the InChIKey of heptacos-3-en-1,8,14,20-tetrayne?
The InChIKey is PGEJKFKAMOWOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h1,5,7H,4,6,8-13,18-25H2,2H3.
What are the key properties of heptacos-3-en-1,8,14,20-tetrayne?
heptacos-3-en-1,8,14,20-tetrayne has a molecular weight of 362.60 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacos-3-en-1,8,14,20-tetrayne is sourced from PubChem (CID 163086579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).