(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene

C15H26O2 — CID 102388533

IUPAC(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCC(C)C1=C[C@@H]2C[C@H]1[C@H](COC)[C@@H]2COC
InChIInChI=1S/C15H26O2/c1-5-10(2)12-6-11-7-13(12)15(9-17-4)14(11)8-16-3/h6,10-11,13-15H,5,7-9H2,1-4H3/t10?,11-,13-,14-,15+/m1/s1
InChIKeyWCZZATMODXHOAK-TYVYPOSISA-N
MW238.37 g/mol
LogP3.13
Rot. Bonds6

About (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene

(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 102388533) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID102388533
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESCCC(C)C1=C[C@@H]2C[C@H]1[C@H](COC)[C@@H]2COC
InChIInChI=1S/C15H26O2/c1-5-10(2)12-6-11-7-13(12)15(9-17-4)14(11)8-16-3/h6,10-11,13-15H,5,7-9H2,1-4H3/t10?,11-,13-,14-,15+/m1/s1
InChIKeyWCZZATMODXHOAK-TYVYPOSISA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.13
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

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CID 102388534
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CID 177866081
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CID 170841927
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CID 299893
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 102388533) is (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene is CCC(C)C1=C[C@@H]2C[C@H]1[C@H](COC)[C@@H]2COC.
What is the InChIKey of (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is WCZZATMODXHOAK-TYVYPOSISA-N. The full InChI is InChI=1S/C15H26O2/c1-5-10(2)12-6-11-7-13(12)15(9-17-4)14(11)8-16-3/h6,10-11,13-15H,5,7-9H2,1-4H3/t10?,11-,13-,14-,15+/m1/s1.
What are the key properties of (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene?
(1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 238.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-2-butan-2-yl-5,6-bis(methoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 102388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).