heptacosa-3,23-dien-1,25-diyne

C27H44 — CID 71349303

IUPACheptacosa-3,23-dien-1,25-diyne
SMILESC#CC=CCCCCCCCCCCCCCCCCCCC=CC#CC
InChIInChI=1S/C27H44/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/h1,5,7-8,10H,9,11-27H2,2H3
InChIKeyOPSYRLQEOSPUSB-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.78
Rot. Bonds19

About heptacosa-3,23-dien-1,25-diyne

heptacosa-3,23-dien-1,25-diyne (PubChem CID 71349303) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is heptacosa-3,23-dien-1,25-diyne.

Molecular Properties

Compound Nameheptacosa-3,23-dien-1,25-diyne
PubChem CID71349303
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Nameheptacosa-3,23-dien-1,25-diyne
SMILESC#CC=CCCCCCCCCCCCCCCCCCCC=CC#CC
InChIInChI=1S/C27H44/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/h1,5,7-8,10H,9,11-27H2,2H3
InChIKeyOPSYRLQEOSPUSB-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.78
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

(3E,13E)-hexadeca-3,13-dien-1,15-diyne
CID 101416454
(3Z,9Z)-dodeca-3,9-dien-1,11-diyne
CID 11693943
non-3-en-1-yne
CID 556159
(Z)-oct-5-en-7-yn-1-ol
CID 13293587
heptacos-3-en-1,8,14,20-tetrayne
CID 163086579
(3Z,5R,15Z,27Z)-triaconta-3,15,27-trien-1,29-diyn-5-ol
CID 10455056
[(E)-non-5-en-7-ynyl] pentadec-13-ynoate
CID 177475657
1-chlorohex-2-en-4-yne
CID 71365292
(Z)-heptadec-8-en-6-yne
CID 101260338
(E)-hex-3-en-1-yne
CID 5367402
(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
trimethyl-[(E)-tetradec-3-en-1-ynyl]silane
CID 14615393

Frequently Asked Questions

What is the IUPAC name of heptacosa-3,23-dien-1,25-diyne?
The IUPAC name of heptacosa-3,23-dien-1,25-diyne (CID 71349303) is heptacosa-3,23-dien-1,25-diyne.
What is the SMILES notation for heptacosa-3,23-dien-1,25-diyne?
The canonical SMILES for heptacosa-3,23-dien-1,25-diyne is C#CC=CCCCCCCCCCCCCCCCCCCC=CC#CC.
What is the InChIKey of heptacosa-3,23-dien-1,25-diyne?
The InChIKey is OPSYRLQEOSPUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/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/h1,5,7-8,10H,9,11-27H2,2H3.
What are the key properties of heptacosa-3,23-dien-1,25-diyne?
heptacosa-3,23-dien-1,25-diyne has a molecular weight of 368.65 g/mol, XLogP of 8.78, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosa-3,23-dien-1,25-diyne is sourced from PubChem (CID 71349303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).