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

C16H28O3 — CID 88956833

IUPAC2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C16H28O3/c1-11(2)12(3)7-8-13(4)15-14(9-10-17)18-16(5,6)19-15/h7-8,10-15H,9H2,1-6H3/b8-7-/t12-,13?,14+,15-/m1/s1
InChIKeyXHVZUKZGTVUQLQ-XOLSJVFCSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds6

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

2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 88956833) has the molecular formula C16H28O3 and a molecular weight of 268.40 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]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID88956833
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O
InChIInChI=1S/C16H28O3/c1-11(2)12(3)7-8-13(4)15-14(9-10-17)18-16(5,6)19-15/h7-8,10-15H,9H2,1-6H3/b8-7-/t12-,13?,14+,15-/m1/s1
InChIKeyXHVZUKZGTVUQLQ-XOLSJVFCSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58304617
2-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58304582
2-[(4S,5R)-5-[(Z,5S,6R)-7-methoxyphosphanyl-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 58304902
2-[(4S,5R)-5-[(Z,5R)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetyl chloride
CID 60124685
2-[(4S,5R)-2,2-dimethyl-5-[(Z)-6-methylhept-3-en-2-yl]-1,3-dioxolan-4-yl]acetaldehyde
CID 60124814
2-[(4S,5R)-5-[(Z,5R)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 60124887
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
2-[(4S,5R)-5-[(Z,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 89902084
2-(2,2-Dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl)acetaldehyde
CID 143817918
2-[(4S,5R)-5-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;(4R,5S)-4-[(E,2S,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 160336081
2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 11086315
2-[(4R)-2,2-dimethyl-4-[(Z)-undec-2-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 56834707

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]acetaldehyde?
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]acetaldehyde (CID 88956833) is 2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
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]acetaldehyde?
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]acetaldehyde is CC(C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=O.
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]acetaldehyde?
The InChIKey is XHVZUKZGTVUQLQ-XOLSJVFCSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(2)12(3)7-8-13(4)15-14(9-10-17)18-16(5,6)19-15/h7-8,10-15H,9H2,1-6H3/b8-7-/t12-,13?,14+,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]acetaldehyde?
2-[(4S,5R)-5-[(Z,5S)-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 268.40 g/mol, XLogP of 3.58, 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]acetaldehyde is sourced from PubChem (CID 88956833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).