3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid

C19H30O7 — CID 87756267

IUPAC3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid
SMILESC=C(C)C(=O)OCCCO.C=C(CC=C(CCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4.C7H12O3/c1-3-4-5-6-10(12(15)16)8-7-9(2)11(13)14;1-6(2)7(9)10-5-3-4-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16);8H,1,3-5H2,2H3
InChIKeyLQYFJJBLEWCCPH-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.10
Rot. Bonds12

About 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid

3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid (PubChem CID 87756267) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid.

Molecular Properties

Compound Name3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid
PubChem CID87756267
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid
SMILESC=C(C)C(=O)OCCCO.C=C(CC=C(CCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C12H18O4.C7H12O3/c1-3-4-5-6-10(12(15)16)8-7-9(2)11(13)14;1-6(2)7(9)10-5-3-4-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16);8H,1,3-5H2,2H3
InChIKeyLQYFJJBLEWCCPH-UHFFFAOYSA-N
XLogP3.10
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methylidene-2-tridecylhex-2-enedioic acid
CID 88738704
2-[3-(dimethylamino)propyl]-5-octadecoxycarbonylhexa-2,5-dienoic acid
CID 88750906
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
dodecyl 2-methylprop-2-enoate;4-hydroxy-2-methylidenebutanoic acid;methyl 2-methylprop-2-enoate
CID 88758994
butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;5-methoxycarbonyl-2-methylhexa-2,5-dienoic acid
CID 87698899
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid?
The IUPAC name of 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid (CID 87756267) is 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid.
What is the SMILES notation for 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid?
The canonical SMILES for 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid is C=C(C)C(=O)OCCCO.C=C(CC=C(CCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid?
The InChIKey is LQYFJJBLEWCCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C7H12O3/c1-3-4-5-6-10(12(15)16)8-7-9(2)11(13)14;1-6(2)7(9)10-5-3-4-8/h8H,2-7H2,1H3,(H,13,14)(H,15,16);8H,1,3-5H2,2H3.
What are the key properties of 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid?
3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid has a molecular weight of 370.44 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methylprop-2-enoate;5-methylidene-2-pentylhex-2-enedioic acid is sourced from PubChem (CID 87756267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).