2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride

C16H27ClO3 — CID 88956834

IUPAC2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride
SMILESCC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)Cl
InChIInChI=1S/C16H27ClO3/c1-10(2)11(3)7-8-12(4)15-13(9-14(17)18)19-16(5,6)20-15/h7-8,10-13,15H,9H2,1-6H3/b8-7-/t11-,12?,13+,15-/m1/s1
InChIKeyOZXXHWQBYCWCHL-XSTHKDOXSA-N
MW302.84 g/mol
LogP4.15
Rot. Bonds6

About 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride

2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride (PubChem CID 88956834) has the molecular formula C16H27ClO3 and a molecular weight of 302.84 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride
PubChem CID88956834
Molecular FormulaC16H27ClO3
Molecular Weight302.84 g/mol
Exact Mass302.16
IUPAC Name2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride
SMILESCC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)Cl
InChIInChI=1S/C16H27ClO3/c1-10(2)11(3)7-8-12(4)15-13(9-14(17)18)19-16(5,6)20-15/h7-8,10-13,15H,9H2,1-6H3/b8-7-/t11-,12?,13+,15-/m1/s1
InChIKeyOZXXHWQBYCWCHL-XSTHKDOXSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.84
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride?
The IUPAC name of 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride (CID 88956834) is 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride.
What is the SMILES notation for 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride?
The canonical SMILES for 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride is CC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC(=O)Cl.
What is the InChIKey of 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride?
The InChIKey is OZXXHWQBYCWCHL-XSTHKDOXSA-N. The full InChI is InChI=1S/C16H27ClO3/c1-10(2)11(3)7-8-12(4)15-13(9-14(17)18)19-16(5,6)20-15/h7-8,10-13,15H,9H2,1-6H3/b8-7-/t11-,12?,13+,15-/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride?
2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride has a molecular weight of 302.84 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride is sourced from PubChem (CID 88956834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).