methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate

C19H36O4 — CID 71665572

IUPACmethyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate
SMILESCCCCC(CC)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC
InChIInChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(22,9-4)14-16(8-3)17(20)12-18(21)23-5/h14-15,17,20,22H,6-13H2,1-5H3/b16-14-/t15?,17-,19?/m0/s1
InChIKeyPVKQNBZAJBAVBB-UXBJBNGPSA-N
MW328.49 g/mol
LogP3.99
Rot. Bonds12

About methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate

methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate (PubChem CID 71665572) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate.

Molecular Properties

Compound Namemethyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate
PubChem CID71665572
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namemethyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate
SMILESCCCCC(CC)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC
InChIInChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(22,9-4)14-16(8-3)17(20)12-18(21)23-5/h14-15,17,20,22H,6-13H2,1-5H3/b16-14-/t15?,17-,19?/m0/s1
InChIKeyPVKQNBZAJBAVBB-UXBJBNGPSA-N
XLogP3.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate?
The IUPAC name of methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate (CID 71665572) is methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate.
What is the SMILES notation for methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate?
The canonical SMILES for methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate is CCCCC(CC)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC.
What is the InChIKey of methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate?
The InChIKey is PVKQNBZAJBAVBB-UXBJBNGPSA-N. The full InChI is InChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(22,9-4)14-16(8-3)17(20)12-18(21)23-5/h14-15,17,20,22H,6-13H2,1-5H3/b16-14-/t15?,17-,19?/m0/s1.
What are the key properties of methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate?
methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate has a molecular weight of 328.49 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,3S)-4,6,8-triethyl-3,6-dihydroxydodec-4-enoate is sourced from PubChem (CID 71665572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).