methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate

C12H22O4 — CID 162415719

IUPACmethyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
SMILESCOC(=O)C[C@H](O)CC[C@@H](C)/C=C/C(C)O
InChIInChI=1S/C12H22O4/c1-9(4-6-10(2)13)5-7-11(14)8-12(15)16-3/h4,6,9-11,13-14H,5,7-8H2,1-3H3/b6-4+/t9-,10?,11+/m0/s1
InChIKeyYGAPGWMQOVFRBL-RJTNEISUSA-N
MW230.30 g/mol
LogP1.26
Rot. Bonds7

About methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate

methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate (PubChem CID 162415719) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate.

Molecular Properties

Compound Namemethyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
PubChem CID162415719
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate
SMILESCOC(=O)C[C@H](O)CC[C@@H](C)/C=C/C(C)O
InChIInChI=1S/C12H22O4/c1-9(4-6-10(2)13)5-7-11(14)8-12(15)16-3/h4,6,9-11,13-14H,5,7-8H2,1-3H3/b6-4+/t9-,10?,11+/m0/s1
InChIKeyYGAPGWMQOVFRBL-RJTNEISUSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-amino-3-hydroxypentanoate
CID 71369778
(E,2R,5R)-7-methoxy-5-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-oxohept-3-enoic acid
CID 158934006
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
(E)-5-methyloct-3-en-2-ol
CID 87272942
methyl (E)-3-hydroxyhexadec-7-enoate
CID 24788055
1-O-ethyl 8-O-methyl (3R)-3-hydroxyoctanedioate
CID 54453835
methyl (3S,6R)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methylheptanoate
CID 10063989
methyl 3,4-dimethylpentanoate
CID 554058
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
CID 162415721

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate?
The IUPAC name of methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate (CID 162415719) is methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate.
What is the SMILES notation for methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate?
The canonical SMILES for methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate is COC(=O)C[C@H](O)CC[C@@H](C)/C=C/C(C)O.
What is the InChIKey of methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate?
The InChIKey is YGAPGWMQOVFRBL-RJTNEISUSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(4-6-10(2)13)5-7-11(14)8-12(15)16-3/h4,6,9-11,13-14H,5,7-8H2,1-3H3/b6-4+/t9-,10?,11+/m0/s1.
What are the key properties of methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate?
methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate has a molecular weight of 230.30 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,6R)-3,9-dihydroxy-6-methyldec-7-enoate is sourced from PubChem (CID 162415719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).