[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

C18H30O4 — CID 100972440

IUPAC[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C18H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(21)22-13-17(20)12-19/h7,9,11,17,19-20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+/t17-/m1/s1
InChIKeyLPCGEFKEAAGXRE-UINNIIOQSA-N
MW310.43 g/mol
LogP3.30
Rot. Bonds10

About [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate

[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (PubChem CID 100972440) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
PubChem CID100972440
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C18H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(21)22-13-17(20)12-19/h7,9,11,17,19-20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+/t17-/m1/s1
InChIKeyLPCGEFKEAAGXRE-UINNIIOQSA-N
XLogP3.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate with MolForge

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Related Compounds

Phomopsolide B
CID 6442165
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-but-2-enoyloxy)-propyl ester
CID 10519195
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-methyl-butyryloxy)-ethyl ester
CID 10615186
3-Isopropyl-4-methyl-pent-2-enoic acid 3-hydroxy-2-(3-methyl-butyryloxy)-propyl ester
CID 10686747
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-isopropyl-4-methyl-pent-2-enoyloxy)-ethyl ester
CID 10761551
3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
CID 10852594
Hippolide E
CID 53355992
Aruncin A
CID 54586593
Koshikalide
CID 139585071
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
3-Methyl-but-2-enoic acid 1-hydroxymethyl-2-(3-methyl-but-2-enoyloxy)-ethyl ester
CID 10729755

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate (CID 100972440) is [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
The InChIKey is LPCGEFKEAAGXRE-UINNIIOQSA-N. The full InChI is InChI=1S/C18H30O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-18(21)22-13-17(20)12-19/h7,9,11,17,19-20H,5-6,8,10,12-13H2,1-4H3/b15-9+,16-11+/t17-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate?
[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate has a molecular weight of 310.43 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate is sourced from PubChem (CID 100972440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).