(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine

C11H18O — CID 134995943

IUPAC(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine
SMILESC/C=C(\C)[C@@H]1OCCCC=C1C
InChIInChI=1S/C11H18O/c1-4-9(2)11-10(3)7-5-6-8-12-11/h4,7,11H,5-6,8H2,1-3H3/b9-4+/t11-/m0/s1
InChIKeyOISULHZTIGCNFH-VKJYCEFSSA-N
MW166.26 g/mol
LogP3.08
Rot. Bonds1

About (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine

(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine (PubChem CID 134995943) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine.

Molecular Properties

Compound Name(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine
PubChem CID134995943
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine
SMILESC/C=C(\C)[C@@H]1OCCCC=C1C
InChIInChI=1S/C11H18O/c1-4-9(2)11-10(3)7-5-6-8-12-11/h4,7,11H,5-6,8H2,1-3H3/b9-4+/t11-/m0/s1
InChIKeyOISULHZTIGCNFH-VKJYCEFSSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Nerol oxide
CID 61275
(2E)-1-Ethoxy-3,7-dimethyl-2,6-octadiene
CID 5365847
Digeranyl ether
CID 6441535
(2E)-1-Methoxy-3,7-dimethyl-2,6-octadiene
CID 5365849
2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
CID 91147
2,6-Octadiene, 1-methoxy-3,7-dimethyl-, (2Z)-
CID 6436330
2,6-Octadiene, 1-ethoxy-3,7-dimethyl-, (2Z)-
CID 6436546
Farnesyl methyl ether
CID 5365855
1-Ethoxy-3,7-dimethylocta-2,6-diene
CID 38415
2H-Pyran, 3,6-dihydro-5-(4-methyl-3-pentenyl)-
CID 172806
Quinceoxepine
CID 131752304
3,7,11-Trimethyl-1-(3,7,11-trimethyl-dodeca-2,6,10-trienyloxy)-dodeca-2,6,10-triene
CID 9979928

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine?
The IUPAC name of (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine (CID 134995943) is (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine.
What is the SMILES notation for (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine?
The canonical SMILES for (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine is C/C=C(\C)[C@@H]1OCCCC=C1C.
What is the InChIKey of (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine?
The InChIKey is OISULHZTIGCNFH-VKJYCEFSSA-N. The full InChI is InChI=1S/C11H18O/c1-4-9(2)11-10(3)7-5-6-8-12-11/h4,7,11H,5-6,8H2,1-3H3/b9-4+/t11-/m0/s1.
What are the key properties of (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine?
(7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine has a molecular weight of 166.26 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(E)-but-2-en-2-yl]-6-methyl-2,3,4,7-tetrahydrooxepine is sourced from PubChem (CID 134995943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).