(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane

C22H38O2 — CID 58429883

IUPAC(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
SMILESCC/C=C1\OC(C)(C)O[C@H]1CCCCCCC#CCCCCCC
InChIInChI=1S/C22H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-20(18-6-2)23-22(3,4)24-21/h18,21H,5-10,13-17,19H2,1-4H3/b20-18-/t21-/m0/s1
InChIKeyCTYZSBVGABKMMQ-SNSWJRJYSA-N
MW334.54 g/mol
LogP6.75
Rot. Bonds11

About (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane

(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane (PubChem CID 58429883) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane.

Molecular Properties

Compound Name(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
PubChem CID58429883
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane
SMILESCC/C=C1\OC(C)(C)O[C@H]1CCCCCCC#CCCCCCC
InChIInChI=1S/C22H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-20(18-6-2)23-22(3,4)24-21/h18,21H,5-10,13-17,19H2,1-4H3/b20-18-/t21-/m0/s1
InChIKeyCTYZSBVGABKMMQ-SNSWJRJYSA-N
XLogP6.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 11769758
henicos-8-yne
CID 22224321
5,6-dimethoxy-5,6-dimethyl-3-tetradec-8-en-6,10-diynyl-1,4-dioxan-2-one
CID 74956738
(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-7-ynyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 58429845
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
octadec-6-ynal
CID 87656650
pentadec-4-ynal
CID 15530597
hexadeca-3,9-diyne
CID 54568863

Frequently Asked Questions

What is the IUPAC name of (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane?
The IUPAC name of (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane (CID 58429883) is (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane.
What is the SMILES notation for (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane?
The canonical SMILES for (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane is CC/C=C1\OC(C)(C)O[C@H]1CCCCCCC#CCCCCCC.
What is the InChIKey of (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane?
The InChIKey is CTYZSBVGABKMMQ-SNSWJRJYSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-21-20(18-6-2)23-22(3,4)24-21/h18,21H,5-10,13-17,19H2,1-4H3/b20-18-/t21-/m0/s1.
What are the key properties of (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane?
(4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane has a molecular weight of 334.54 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5S)-2,2-dimethyl-4-propylidene-5-tetradec-7-ynyl-1,3-dioxolane is sourced from PubChem (CID 58429883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).