methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate

C13H22O5 — CID 135039827

IUPACmethyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
SMILESCOC(=O)CC=CCC1(CC[C@@H](C)O)OCCO1
InChIInChI=1S/C13H22O5/c1-11(14)6-8-13(17-9-10-18-13)7-4-3-5-12(15)16-2/h3-4,11,14H,5-10H2,1-2H3/t11-/m1/s1
InChIKeyPZIHMCZGFPANGK-LLVKDONJSA-N
MW258.31 g/mol
LogP1.40
Rot. Bonds7

About methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate

methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate (PubChem CID 135039827) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
PubChem CID135039827
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate
SMILESCOC(=O)CC=CCC1(CC[C@@H](C)O)OCCO1
InChIInChI=1S/C13H22O5/c1-11(14)6-8-13(17-9-10-18-13)7-4-3-5-12(15)16-2/h3-4,11,14H,5-10H2,1-2H3/t11-/m1/s1
InChIKeyPZIHMCZGFPANGK-LLVKDONJSA-N
XLogP1.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-6-oxohept-3-enoate
CID 58421988
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl 6-bromohex-3-enoate
CID 54416291
(E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-en-1-ol
CID 54597703
ethyl (E)-4-(2-propyl-1,3-dioxolan-2-yl)but-2-enoate
CID 14505112
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate?
The IUPAC name of methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate (CID 135039827) is methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate.
What is the SMILES notation for methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate?
The canonical SMILES for methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate is COC(=O)CC=CCC1(CC[C@@H](C)O)OCCO1.
What is the InChIKey of methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate?
The InChIKey is PZIHMCZGFPANGK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(14)6-8-13(17-9-10-18-13)7-4-3-5-12(15)16-2/h3-4,11,14H,5-10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate?
methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate has a molecular weight of 258.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(3R)-3-hydroxybutyl]-1,3-dioxolan-2-yl]pent-3-enoate is sourced from PubChem (CID 135039827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).