ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate

C15H26O6 — CID 140698039

IUPACethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
SMILESCCOC(=O)C#C[C@H](C)[C@@H](OCCCOC)C(OC)OC
InChIInChI=1S/C15H26O6/c1-6-20-13(16)9-8-12(2)14(15(18-4)19-5)21-11-7-10-17-3/h12,14-15H,6-7,10-11H2,1-5H3/t12-,14+/m0/s1
InChIKeyRWNHFYMRCMDWFH-GXTWGEPZSA-N
MW302.37 g/mol
LogP1.23
Rot. Bonds10

About ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate

ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate (PubChem CID 140698039) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate.

Molecular Properties

Compound Nameethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
PubChem CID140698039
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Nameethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
SMILESCCOC(=O)C#C[C@H](C)[C@@H](OCCCOC)C(OC)OC
InChIInChI=1S/C15H26O6/c1-6-20-13(16)9-8-12(2)14(15(18-4)19-5)21-11-7-10-17-3/h12,14-15H,6-7,10-11H2,1-5H3/t12-,14+/m0/s1
InChIKeyRWNHFYMRCMDWFH-GXTWGEPZSA-N
XLogP1.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-5-methoxypent-2-ynoate
CID 165467089
ethyl 2-(3-methoxypropoxy)butanoate
CID 64661459
ethyl (2R,3S)-3-butoxy-2-hydroxy-4,4-dimethoxybutanoate
CID 89490647
ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
CID 12070347
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
2-(3-methoxypropoxy)butanamide
CID 62899538
ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
CID 10977177
ethyl 4-(methylcarbamoyloxy)pent-2-ynoate
CID 15057367
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl (Z)-5-(3-methoxypropoxy)-4-methyl-6-oxohex-2-enoate
CID 154013536
ethyl 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
3-methoxypropyl 2-amino-3-hydroxybutanoate
CID 61277179

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate?
The IUPAC name of ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate (CID 140698039) is ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate.
What is the SMILES notation for ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate?
The canonical SMILES for ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate is CCOC(=O)C#C[C@H](C)[C@@H](OCCCOC)C(OC)OC.
What is the InChIKey of ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate?
The InChIKey is RWNHFYMRCMDWFH-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H26O6/c1-6-20-13(16)9-8-12(2)14(15(18-4)19-5)21-11-7-10-17-3/h12,14-15H,6-7,10-11H2,1-5H3/t12-,14+/m0/s1.
What are the key properties of ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate?
ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate has a molecular weight of 302.37 g/mol, XLogP of 1.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate is sourced from PubChem (CID 140698039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).