(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane

C20H38O — CID 70617400

IUPAC(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane
SMILESCCC/C=C\CC[C@H]1CCCO[C@@H]1CCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h8,10,19-20H,3-7,9,11-18H2,1-2H3/b10-8-/t19-,20+/m0/s1
InChIKeyDTFILNJGGYKUOM-SJGBYXOVSA-N
MW294.52 g/mol
LogP6.67
Rot. Bonds12

About (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane

(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane (PubChem CID 70617400) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane.

Molecular Properties

Compound Name(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane
PubChem CID70617400
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane
SMILESCCC/C=C\CC[C@H]1CCCO[C@@H]1CCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h8,10,19-20H,3-7,9,11-18H2,1-2H3/b10-8-/t19-,20+/m0/s1
InChIKeyDTFILNJGGYKUOM-SJGBYXOVSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,6R)-5-ethyl-3-[(E,2R)-2-ethylhex-3-enyl]-6-(2-methoxyethyl)-3-methyldioxane
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2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane
CID 44306333
Epoxycembrene A
CID 10859180
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,19-tetraenyl)-oxirane
CID 44368022
2-[2-(4-Methylcyclohex-3-EN-1-YL)propyl]tetrahydrofuran
CID 3024253
(1E,5Z,9E,12R,13R)-13-ethoxy-1,5,9-trimethyl-12-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,9-triene
CID 162955790
(1R,4E,8S,10E,14R)-1,5,11-trimethyl-8-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene
CID 71466876
10-Ethoxy-1,5,10-trimethylcyclododecadiene
CID 44148878
6-Methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.3.1]non-6-ene
CID 2828531
Thromboxene
CID 57129285
2,6,14-Trimethyl-6,7-epoxy-10-methylene-9-(3-methylpent-4-enyl)-pentadec-2-ene
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane?
The IUPAC name of (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane (CID 70617400) is (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane.
What is the SMILES notation for (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane?
The canonical SMILES for (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane is CCC/C=C\CC[C@H]1CCCO[C@@H]1CCCCCCCC.
What is the InChIKey of (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane?
The InChIKey is DTFILNJGGYKUOM-SJGBYXOVSA-N. The full InChI is InChI=1S/C20H38O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h8,10,19-20H,3-7,9,11-18H2,1-2H3/b10-8-/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane?
(2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane has a molecular weight of 294.52 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(Z)-hept-3-enyl]-2-octyloxane is sourced from PubChem (CID 70617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).