(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid

C19H26O4 — CID 6439002

IUPAC(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIInChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18-/m1/s1
InChIKeyNCTKBYPUWBMEBQ-CDITXYPMSA-N
MW318.41 g/mol
LogP4.33
Rot. Bonds7

About (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid

(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid (PubChem CID 6439002) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
PubChem CID6439002
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid
SMILESCC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1
InChIInChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18-/m1/s1
InChIKeyNCTKBYPUWBMEBQ-CDITXYPMSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid (CID 6439002) is (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid is CC1(C)OC[C@@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)O1.
What is the InChIKey of (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
The InChIKey is NCTKBYPUWBMEBQ-CDITXYPMSA-N. The full InChI is InChI=1S/C19H26O4/c1-19(2)22-14-16(12-6-3-4-9-13-17(20)21)18(23-19)15-10-7-5-8-11-15/h3,5-8,10-11,16,18H,4,9,12-14H2,1-2H3,(H,20,21)/b6-3-/t16-,18-/m1/s1.
What are the key properties of (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid?
(Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]hept-5-enoic acid is sourced from PubChem (CID 6439002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).