(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane

C23H43ClO2 — CID 11047337

IUPAC(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCl
InChIInChI=1S/C23H43ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22H,4-17,20H2,1-3H3/b19-18+/t21-,22+/m0/s1
InChIKeyJBZPXEDENPKQQE-ICWQGCNBSA-N
MW387.05 g/mol
LogP7.78
Rot. Bonds16

About (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane

(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11047337) has the molecular formula C23H43ClO2 and a molecular weight of 387.05 g/mol. Its IUPAC name is (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11047337
Molecular FormulaC23H43ClO2
Molecular Weight387.05 g/mol
Exact Mass386.30
IUPAC Name(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCl
InChIInChI=1S/C23H43ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22H,4-17,20H2,1-3H3/b19-18+/t21-,22+/m0/s1
InChIKeyJBZPXEDENPKQQE-ICWQGCNBSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.05
LogP ≤ 57.78
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

(3aR,4R,6aR)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 155933318
(3aS,4S,6aS)-4-chloro-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 166438169
(4S)-2,2-dimethyl-4-[(Z)-pentadec-1-enyl]-1,3-dioxolane
CID 10566963
(4R)-2,2-dimethyl-4-[(Z)-pentadec-1-enyl]-1,3-dioxolane
CID 10543015
(4R,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10849974
(4R,5S)-4-(chloromethyl)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane
CID 11338182
(4S)-2,2-dimethyl-4-[(Z)-tetradec-1-enyl]-1,3-dioxolane
CID 11748487
(4S)-2,2-dimethyl-4-[(E)-tetradec-1-enyl]-1,3-dioxolane
CID 23259843
(4S,5S)-4-(chloromethyl)-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 100936561

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane (CID 11047337) is (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane is CCCCCCCCCCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCl.
What is the InChIKey of (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is JBZPXEDENPKQQE-ICWQGCNBSA-N. The full InChI is InChI=1S/C23H43ClO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(20-24)26-23(2,3)25-21/h18-19,21-22H,4-17,20H2,1-3H3/b19-18+/t21-,22+/m0/s1.
What are the key properties of (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 387.05 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(chloromethyl)-5-[(E)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11047337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).