(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane

C23H44O — CID 86289021

IUPAC(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane
SMILESC=C1O[C@@H](CCCCCCCCCCCCC)[C@@H]1CCCCCC
InChIInChI=1S/C23H44O/c1-4-6-8-10-11-12-13-14-15-16-18-20-23-22(21(3)24-23)19-17-9-7-5-2/h22-23H,3-20H2,1-2H3/t22-,23+/m1/s1
InChIKeyHUDVHQMFBYHENL-PKTZIBPZSA-N
MW336.60 g/mol
LogP8.19
Rot. Bonds17

About (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane

(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane (PubChem CID 86289021) has the molecular formula C23H44O and a molecular weight of 336.60 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane
PubChem CID86289021
Molecular FormulaC23H44O
Molecular Weight336.60 g/mol
Exact Mass336.34
IUPAC Name(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane
SMILESC=C1O[C@@H](CCCCCCCCCCCCC)[C@@H]1CCCCCC
InChIInChI=1S/C23H44O/c1-4-6-8-10-11-12-13-14-15-16-18-20-23-22(21(3)24-23)19-17-9-7-5-2/h22-23H,3-20H2,1-2H3/t22-,23+/m1/s1
InChIKeyHUDVHQMFBYHENL-PKTZIBPZSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.60
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane?
The IUPAC name of (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane (CID 86289021) is (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane.
What is the SMILES notation for (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane?
The canonical SMILES for (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane is C=C1O[C@@H](CCCCCCCCCCCCC)[C@@H]1CCCCCC.
What is the InChIKey of (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane?
The InChIKey is HUDVHQMFBYHENL-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H44O/c1-4-6-8-10-11-12-13-14-15-16-18-20-23-22(21(3)24-23)19-17-9-7-5-2/h22-23H,3-20H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane?
(3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane has a molecular weight of 336.60 g/mol, XLogP of 8.19, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-2-methylidene-4-tridecyloxetane is sourced from PubChem (CID 86289021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).