(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene

C10H16O2 — CID 639396

IUPAC(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene
SMILESCCO[C@@H]1[C@H]2C=C[C@H](OCC)[C@H]21
InChIInChI=1S/C10H16O2/c1-3-11-8-6-5-7-9(8)10(7)12-4-2/h5-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeyMHEIYUAZDKFNCB-AATLWQCWSA-N
MW168.24 g/mol
LogP1.61
Rot. Bonds4

About (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene

(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene (PubChem CID 639396) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene.

Molecular Properties

Compound Name(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene
PubChem CID639396
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene
SMILESCCO[C@@H]1[C@H]2C=C[C@H](OCC)[C@H]21
InChIInChI=1S/C10H16O2/c1-3-11-8-6-5-7-9(8)10(7)12-4-2/h5-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeyMHEIYUAZDKFNCB-AATLWQCWSA-N
XLogP1.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-propoxy-4-(2-propoxyethyl)cyclopentene
CID 24744770
(3R,4S)-3-ethoxy-4-(2-ethoxyethyl)cyclopentene
CID 24745088
(3R,4S)-3-butoxy-4-(2-butoxyethyl)cyclopentene
CID 24745089
(1S,4R,5R,6S)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 11805420
5,6-Dimethoxymethyl-7-oxanorbornene
CID 12161673
5-Methoxymethyl-7-oxa-2-norbornene
CID 22600968
(1R,2R,4S,5S)-3-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 10080769
5,6-Bis(methoxymethyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 85404952
5-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
CID 91147298
(1R,4R)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135020119
(5S,6R)-5,6-bis(methoxymethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135026317
4-Methyl-3-(6-methylcyclohex-2-en-1-yl)oxycyclohexene
CID 18672965

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene?
The IUPAC name of (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene (CID 639396) is (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene.
What is the SMILES notation for (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene?
The canonical SMILES for (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene is CCO[C@@H]1[C@H]2C=C[C@H](OCC)[C@H]21.
What is the InChIKey of (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene?
The InChIKey is MHEIYUAZDKFNCB-AATLWQCWSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-11-8-6-5-7-9(8)10(7)12-4-2/h5-10H,3-4H2,1-2H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene?
(1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene has a molecular weight of 168.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-4,6-diethoxybicyclo[3.1.0]hex-2-ene is sourced from PubChem (CID 639396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).