hecta-1,3,5,7,9,11,13,15,17,19-decaene

C100H182 — CID 173395996

IUPAChecta-1,3,5,7,9,11,13,15,17,19-decaene

SMILESC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChIInChI=1S/C100H182/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39H,1,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-100H2,2H3

InChIKeyPQQURXFDHYXCOE-UHFFFAOYSA-N

MW1384.56 g/mol

LogP37.02

Rot. Bonds88

About hecta-1,3,5,7,9,11,13,15,17,19-decaene

hecta-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 173395996) has the molecular formula C100H182 and a molecular weight of 1384.56 g/mol. Its IUPAC name is hecta-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name	hecta-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID	173395996
Molecular Formula	C100H182
Molecular Weight	1384.56 g/mol
Exact Mass	1383.42
IUPAC Name	hecta-1,3,5,7,9,11,13,15,17,19-decaene
SMILES	C=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C100H182/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39H,1,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-100H2,2H3
InChIKey	PQQURXFDHYXCOE-UHFFFAOYSA-N
XLogP	37.02
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	88
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.56
LogP ≤ 5	37.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of hecta-1,3,5,7,9,11,13,15,17,19-decaene?

The IUPAC name of hecta-1,3,5,7,9,11,13,15,17,19-decaene (CID 173395996) is hecta-1,3,5,7,9,11,13,15,17,19-decaene.

What is the SMILES notation for hecta-1,3,5,7,9,11,13,15,17,19-decaene?

The canonical SMILES for hecta-1,3,5,7,9,11,13,15,17,19-decaene is C=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of hecta-1,3,5,7,9,11,13,15,17,19-decaene?

The InChIKey is PQQURXFDHYXCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H182/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39H,1,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-100H2,2H3.

What are the key properties of hecta-1,3,5,7,9,11,13,15,17,19-decaene?

hecta-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 1384.56 g/mol, XLogP of 37.02, 88 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for hecta-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 173395996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).