(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane

C17H30O — CID 88875679

IUPAC(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane
SMILESC=CCCCC1O[C@]1(C)CC[C@@H]1[C@@H](C)CC1(C)C
InChIInChI=1S/C17H30O/c1-6-7-8-9-15-17(5,18-15)11-10-14-13(2)12-16(14,3)4/h6,13-15H,1,7-12H2,2-5H3/t13-,14+,15?,17+/m0/s1
InChIKeyHRRIBEZZMJTRFS-HJGDVNRJSA-N
MW250.43 g/mol
LogP4.96
Rot. Bonds7

About (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane

(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane (PubChem CID 88875679) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane.

Molecular Properties

Compound Name(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane
PubChem CID88875679
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane
SMILESC=CCCCC1O[C@]1(C)CC[C@@H]1[C@@H](C)CC1(C)C
InChIInChI=1S/C17H30O/c1-6-7-8-9-15-17(5,18-15)11-10-14-13(2)12-16(14,3)4/h6,13-15H,1,7-12H2,2-5H3/t13-,14+,15?,17+/m0/s1
InChIKeyHRRIBEZZMJTRFS-HJGDVNRJSA-N
XLogP4.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane?
The IUPAC name of (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane (CID 88875679) is (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane.
What is the SMILES notation for (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane?
The canonical SMILES for (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane is C=CCCCC1O[C@]1(C)CC[C@@H]1[C@@H](C)CC1(C)C.
What is the InChIKey of (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane?
The InChIKey is HRRIBEZZMJTRFS-HJGDVNRJSA-N. The full InChI is InChI=1S/C17H30O/c1-6-7-8-9-15-17(5,18-15)11-10-14-13(2)12-16(14,3)4/h6,13-15H,1,7-12H2,2-5H3/t13-,14+,15?,17+/m0/s1.
What are the key properties of (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane?
(2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane has a molecular weight of 250.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-pent-4-enyl-2-[2-[(1R,4S)-2,2,4-trimethylcyclobutyl]ethyl]oxirane is sourced from PubChem (CID 88875679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).