ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate

C17H32O4 — CID 101053676

IUPACethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate
SMILESC=CC[C@@](CCC)(C[C@H](OCOC)C(C)C)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-7-10-17(11-8-2,16(18)20-9-3)12-15(14(4)5)21-13-19-6/h7,14-15H,1,8-13H2,2-6H3/t15-,17+/m0/s1
InChIKeyQTEQKDPZHYRCDW-DOTOQJQBSA-N
MW300.44 g/mol
LogP3.95
Rot. Bonds12

About ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate

ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate (PubChem CID 101053676) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate
PubChem CID101053676
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Nameethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate
SMILESC=CC[C@@](CCC)(C[C@H](OCOC)C(C)C)C(=O)OCC
InChIInChI=1S/C17H32O4/c1-7-10-17(11-8-2,16(18)20-9-3)12-15(14(4)5)21-13-19-6/h7,14-15H,1,8-13H2,2-6H3/t15-,17+/m0/s1
InChIKeyQTEQKDPZHYRCDW-DOTOQJQBSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(2R)-2-methoxy-2-phenylethyl]-2-propylpent-4-enoate
CID 101053683
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
ethyl 2-ethyl-2-(hydroxymethyl)pentanoate
CID 134918854
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate?
The IUPAC name of ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate (CID 101053676) is ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate.
What is the SMILES notation for ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate?
The canonical SMILES for ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate is C=CC[C@@](CCC)(C[C@H](OCOC)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate?
The InChIKey is QTEQKDPZHYRCDW-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H32O4/c1-7-10-17(11-8-2,16(18)20-9-3)12-15(14(4)5)21-13-19-6/h7,14-15H,1,8-13H2,2-6H3/t15-,17+/m0/s1.
What are the key properties of ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate?
ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate has a molecular weight of 300.44 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-(methoxymethoxy)-5-methyl-2-prop-2-enyl-2-propylhexanoate is sourced from PubChem (CID 101053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).