(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane

C12H20O — CID 14805473

IUPAC(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
SMILESC=C(C)/C=C/[C@@H]1C[C@@H](C)CCCO1
InChIInChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12+/m0/s1
InChIKeyRLBHQLPVVYXAQJ-FNSAGKMKSA-N
MW180.29 g/mol
LogP3.32
Rot. Bonds2

About (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane

(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane (PubChem CID 14805473) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane.

Molecular Properties

Compound Name(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
PubChem CID14805473
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane
SMILESC=C(C)/C=C/[C@@H]1C[C@@H](C)CCCO1
InChIInChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12+/m0/s1
InChIKeyRLBHQLPVVYXAQJ-FNSAGKMKSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane with MolForge

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Related Compounds

cis-Quinceoxepane
CID 131752305
Lanceoloxide
CID 91749733
[(Z,1S)-1-(2-methylprop-2-enoxy)but-2-enyl]cyclohexane
CID 11858809
Oxepane, 4-methyl-2-(3-methyl-1,3-butadienyl)-, [2alpha(E),4alpha]-
CID 14805471
(2S,5R)-5-heptyl-3-methyl-2-propan-2-yl-2,5-dihydrofuran
CID 10242751
4-butyl-6-propan-2-yl-5-prop-2-enyl-3,6-dihydro-2H-pyran
CID 11020500
(3R,4R)-1-ethenyl-4-methyl-3-prop-2-ynoxycyclohexene
CID 21771054
7-Cyclohexyl-2,3,4,7-tetrahydrooxepine
CID 101990465
5-Heptyl-3-methyl-2-propan-2-yl-2,5-dihydrofuran
CID 134927848
3-(3-Butoxyprop-1-en-2-yl)cyclohexene
CID 176427808
3-[3-[(2-Methylpropan-2-yl)oxy]prop-1-en-2-yl]cyclohexene
CID 176427814
(2R,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxane
CID 14805481

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The IUPAC name of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane (CID 14805473) is (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane.
What is the SMILES notation for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The canonical SMILES for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane is C=C(C)/C=C/[C@@H]1C[C@@H](C)CCCO1.
What is the InChIKey of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
The InChIKey is RLBHQLPVVYXAQJ-FNSAGKMKSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6+/t11-,12+/m0/s1.
What are the key properties of (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane?
(2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane has a molecular weight of 180.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxepane is sourced from PubChem (CID 14805473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).