3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol

C23H40O4 — CID 158431570

IUPAC3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol
SMILESC=C(O)C(=C)C(C(C)C)C(O)C(C)C.C=C1C(=O)OC(C(C)C)C1C(C)C
InChIInChI=1S/C12H22O2.C11H18O2/c1-7(2)11(9(5)10(6)13)12(14)8(3)4;1-6(2)9-8(5)11(12)13-10(9)7(3)4/h7-8,11-14H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3
InChIKeyHBSIOSLCCSEGAV-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.30
Rot. Bonds7

About 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol

3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol (PubChem CID 158431570) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol.

Molecular Properties

Compound Name3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol
PubChem CID158431570
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol
SMILESC=C(O)C(=C)C(C(C)C)C(O)C(C)C.C=C1C(=O)OC(C(C)C)C1C(C)C
InChIInChI=1S/C12H22O2.C11H18O2/c1-7(2)11(9(5)10(6)13)12(14)8(3)4;1-6(2)9-8(5)11(12)13-10(9)7(3)4/h7-8,11-14H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3
InChIKeyHBSIOSLCCSEGAV-UHFFFAOYSA-N
XLogP5.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol 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

(4S,5S)-4-[(1R)-1-hydroxyethyl]-3-methylidene-5-propan-2-yloxolan-2-one
CID 23255642
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
5-methylidene-3,4-di(propan-2-yl)pyrrolidin-2-one
CID 167693659
(2S,3aS,6aS)-6-methylidene-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5-one
CID 10702580
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
(4R,5S)-4-[1-(benzenesulfonyl)-2-hydroxy-3-methylbutyl]-3-benzyl-5-propan-2-yl-1,3-oxazolidin-2-one
CID 10993974
[6-(1-hydroxyethenyl)-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162884309
(2R,3R)-2-(4-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 102094067
methyl 3-hydroxy-2-methylidenebutanoate;3-methylideneoxolane-2,5-dione
CID 174815384
(4S,5R)-4-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-3-methylideneoxolan-2-one
CID 23255645
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
CID 143686227

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol?
The IUPAC name of 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol (CID 158431570) is 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol.
What is the SMILES notation for 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol?
The canonical SMILES for 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol is C=C(O)C(=C)C(C(C)C)C(O)C(C)C.C=C1C(=O)OC(C(C)C)C1C(C)C.
What is the InChIKey of 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol?
The InChIKey is HBSIOSLCCSEGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C11H18O2/c1-7(2)11(9(5)10(6)13)12(14)8(3)4;1-6(2)9-8(5)11(12)13-10(9)7(3)4/h7-8,11-14H,5-6H2,1-4H3;6-7,9-10H,5H2,1-4H3.
What are the key properties of 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol?
3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol has a molecular weight of 380.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4,5-di(propan-2-yl)oxolan-2-one;6-methyl-3-methylidene-4-propan-2-ylhept-1-ene-2,5-diol is sourced from PubChem (CID 158431570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).