2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane

C44H85ClO2 — CID 68609176

IUPAC2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
SMILESCCCCCC.ClCCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCC1OCCO1
InChIInChI=1S/C38H71ClO2.C6H14/c39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-40-36-37-41-38;1-3-5-6-4-2/h10,12-13,15,38H,1-9,11,14,16-37H2;3-6H2,1-2H3
InChIKeyQVAFWWNPWVBOGH-UHFFFAOYSA-N
MW681.62 g/mol
LogP16.00
Rot. Bonds36

About 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane

2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane (PubChem CID 68609176) has the molecular formula C44H85ClO2 and a molecular weight of 681.62 g/mol. Its IUPAC name is 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane.

Molecular Properties

Compound Name2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
PubChem CID68609176
Molecular FormulaC44H85ClO2
Molecular Weight681.62 g/mol
Exact Mass680.62
IUPAC Name2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
SMILESCCCCCC.ClCCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCC1OCCO1
InChIInChI=1S/C38H71ClO2.C6H14/c39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-40-36-37-41-38;1-3-5-6-4-2/h10,12-13,15,38H,1-9,11,14,16-37H2;3-6H2,1-2H3
InChIKeyQVAFWWNPWVBOGH-UHFFFAOYSA-N
XLogP16.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(35-chloropentatriaconta-11,23-dienyl)-1,3-dioxolane
CID 69493253
2-(3-heptadec-8-enoxypropyl)-1,3-dioxolane
CID 54311506
1-chlorooctadec-9-ene
CID 558046
(E)-1-chloroheptadec-7-ene
CID 5364485
2-(4-chlorobutyl)-1,3-dioxolane
CID 5163683
2-nonadec-10-enyloxirane
CID 54194145
1-chlorotridec-4-ene
CID 54390291
1-chlorodec-5-ene
CID 3085570
[(2S,4R)-2-[(E)-pentadec-8-enyl]-1,3-dioxolan-4-yl]methanol
CID 125479888
2-[(4Z,10Z,13Z,16Z)-nonadeca-4,10,13,16-tetraenyl]-1,3-dioxolane
CID 46243153
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
3-chloropropanal;2-(3-chloropropyl)-1,3-dioxolane
CID 161036340

Frequently Asked Questions

What is the IUPAC name of 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane?
The IUPAC name of 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane (CID 68609176) is 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane.
What is the SMILES notation for 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane?
The canonical SMILES for 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane is CCCCCC.ClCCCCCCCCCCC=CCCCCCCCCCCC=CCCCCCCCCCCCC1OCCO1.
What is the InChIKey of 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane?
The InChIKey is QVAFWWNPWVBOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71ClO2.C6H14/c39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-40-36-37-41-38;1-3-5-6-4-2/h10,12-13,15,38H,1-9,11,14,16-37H2;3-6H2,1-2H3.
What are the key properties of 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane?
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane has a molecular weight of 681.62 g/mol, XLogP of 16.00, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane is sourced from PubChem (CID 68609176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).