(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane

C15H26O2 — CID 11020974

IUPAC(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane
SMILESC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-12-14-13(11-6-2)16-15(3,4)17-14/h2,13-14H,5,7-12H2,1,3-4H3/t13-,14-/m0/s1
InChIKeyUUCPBMMYJZTIBO-KBPBESRZSA-N
MW238.37 g/mol
LogP3.89
Rot. Bonds7

About (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane

(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane (PubChem CID 11020974) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane
PubChem CID11020974
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane
SMILESC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C15H26O2/c1-5-7-8-9-10-12-14-13(11-6-2)16-15(3,4)17-14/h2,13-14H,5,7-12H2,1,3-4H3/t13-,14-/m0/s1
InChIKeyUUCPBMMYJZTIBO-KBPBESRZSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane (CID 11020974) is (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane is C#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC.
What is the InChIKey of (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane?
The InChIKey is UUCPBMMYJZTIBO-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26O2/c1-5-7-8-9-10-12-14-13(11-6-2)16-15(3,4)17-14/h2,13-14H,5,7-12H2,1,3-4H3/t13-,14-/m0/s1.
What are the key properties of (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane?
(4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane has a molecular weight of 238.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-heptyl-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxolane is sourced from PubChem (CID 11020974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).