methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate

C10H18O3 — CID 5325248

IUPACmethyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](C)CCO
InChIInChI=1S/C10H18O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyACSWKYUBFNGQEY-VJIGKBMESA-N
MW186.25 g/mol
LogP1.37
Rot. Bonds5

About methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate

methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate (PubChem CID 5325248) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
PubChem CID5325248
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)[C@@H](C)CCO
InChIInChI=1S/C10H18O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1
InChIKeyACSWKYUBFNGQEY-VJIGKBMESA-N
XLogP1.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4R,5R)-4,5-dimethyl-7-oxohept-2-enoate
CID 71358367
methyl (E,4S,5R)-5-hydroxy-4-methylhept-2-enoate
CID 11084337
methyl 4-amino-5-methylhept-2-enoate
CID 123237204
methyl (E)-3-[(1-hydroxy-4-methylpentan-3-yl)amino]prop-2-enoate
CID 106350939
methyl 4-bromopent-2-enoate
CID 54128087
methyl (4S)-4-aminopent-2-enoate
CID 91583994
methyl (E,4S)-4-(2-hydroxyethoxy)hex-2-enoate
CID 100950695
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl (E,4S,7S)-7-hydroxy-4-(methoxymethoxy)oct-2-enoate
CID 42643087
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
methyl (E)-4-hydroxyoct-2-enoate
CID 12872059
methyl (E,4R,5R)-5,6-dihydroxy-4-methoxyhex-2-enoate
CID 135024558

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate?
The IUPAC name of methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate (CID 5325248) is methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate?
The canonical SMILES for methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate is COC(=O)/C=C/[C@@H](C)[C@@H](C)CCO.
What is the InChIKey of methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate?
The InChIKey is ACSWKYUBFNGQEY-VJIGKBMESA-N. The full InChI is InChI=1S/C10H18O3/c1-8(9(2)6-7-11)4-5-10(12)13-3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate?
methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5S)-7-hydroxy-4,5-dimethylhept-2-enoate is sourced from PubChem (CID 5325248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).