4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid

C19H32O6 — CID 162816262

IUPAC4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid
SMILESCCC1C(O)CC2(OC1C)OC(C(C)C=CC(=O)O)C(C)C(O)C2C
InChIInChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)
InChIKeyYCCKJDBCKPNDFZ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.19
Rot. Bonds4

About 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid

4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid (PubChem CID 162816262) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid.

Molecular Properties

Compound Name4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid
PubChem CID162816262
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid
SMILESCCC1C(O)CC2(OC1C)OC(C(C)C=CC(=O)O)C(C)C(O)C2C
InChIInChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)
InChIKeyYCCKJDBCKPNDFZ-UHFFFAOYSA-N
XLogP2.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid?
The IUPAC name of 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid (CID 162816262) is 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid.
What is the SMILES notation for 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid?
The canonical SMILES for 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid is CCC1C(O)CC2(OC1C)OC(C(C)C=CC(=O)O)C(C)C(O)C2C.
What is the InChIKey of 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid?
The InChIKey is YCCKJDBCKPNDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22).
What are the key properties of 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid?
4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)pent-2-enoic acid is sourced from PubChem (CID 162816262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).