(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane

C15H24O — CID 162918214

IUPAC(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane
SMILESC=C1C=C[C@@H]([C@@H](C)CC[C@@H]2OC2(C)C)CC1
InChIInChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,8,12-14H,1,6-7,9-10H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyKUMXAXTZJVESSY-MJBXVCDLSA-N
MW220.36 g/mol
LogP4.10
Rot. Bonds4

About (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane

(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane (PubChem CID 162918214) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane
PubChem CID162918214
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane
SMILESC=C1C=C[C@@H]([C@@H](C)CC[C@@H]2OC2(C)C)CC1
InChIInChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,8,12-14H,1,6-7,9-10H2,2-4H3/t12-,13+,14-/m0/s1
InChIKeyKUMXAXTZJVESSY-MJBXVCDLSA-N
XLogP4.10
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane?
The IUPAC name of (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane (CID 162918214) is (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane is C=C1C=C[C@@H]([C@@H](C)CC[C@@H]2OC2(C)C)CC1.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane?
The InChIKey is KUMXAXTZJVESSY-MJBXVCDLSA-N. The full InChI is InChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,8,12-14H,1,6-7,9-10H2,2-4H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane?
(3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane has a molecular weight of 220.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[(3S)-3-[(1R)-4-methylidenecyclohex-2-en-1-yl]butyl]oxirane is sourced from PubChem (CID 162918214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).