(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid

C18H32O4 — CID 10448243

IUPAC(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC(=O)O
InChIInChI=1S/C18H32O4/c1-6-14(3)17-15(12-21-18(4,5)22-17)9-7-8-13(2)10-11-16(19)20/h7,9,13-15,17H,6,8,10-12H2,1-5H3,(H,19,20)/b9-7+/t13-,14-,15-,17+/m0/s1
InChIKeyFBAKPLDPWKHFMI-NXBILRBRSA-N
MW312.45 g/mol
LogP4.25
Rot. Bonds8

About (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid

(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid (PubChem CID 10448243) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid.

Molecular Properties

Compound Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid
PubChem CID10448243
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid
SMILESCC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC(=O)O
InChIInChI=1S/C18H32O4/c1-6-14(3)17-15(12-21-18(4,5)22-17)9-7-8-13(2)10-11-16(19)20/h7,9,13-15,17H,6,8,10-12H2,1-5H3,(H,19,20)/b9-7+/t13-,14-,15-,17+/m0/s1
InChIKeyFBAKPLDPWKHFMI-NXBILRBRSA-N
XLogP4.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid 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

(6Z,9Z,12Z)-5-(1,3-dioxan-2-ylmethyl)octadeca-6,9,12-trienoic acid
CID 66738708
(Z)-4-(1,3-dioxan-5-yl)hex-4-enoic acid
CID 67926400
(E,9R,10S)-10-acetyloxy-9-methyldodec-6-enoic acid
CID 122413906
Methyl 3-cyclohexa-2,4-dien-1-yl-3-(3-hydroxypentan-3-yloxy)propanoate
CID 137504553
2-(2-cyclopentylethyl)-2-heptyl-1,3-dioxane;(Z)-hept-5-enoic acid
CID 143254979
(6Z,9Z,12Z)-5-(1,3-dioxan-2-yl)-2-methyloctadeca-6,9,12-trienoic acid
CID 152781420
(E,9R,10S)-10-acetyloxy-9-methylundec-6-enoic acid;(E,9R,10S)-10-hydroxy-9-methylundec-6-enoic acid
CID 157958955
6,6-Bis(3,7-dimethyloct-6-enoxy)hexanoic acid
CID 159747734
(3-Hydroxy-2-methylpropyl) 6,6-bis(3,7-dimethyloct-6-enoxy)hexanoate
CID 173960583
(3-hydroxy-2-methylpropyl) 6,6-bis[(Z)-oct-3-enoxy]hexanoate
CID 173960631
4-Propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 174392164
6-Methyl-4-propan-2-yloxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 174530287

Frequently Asked Questions

What is the IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid?
The IUPAC name of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid (CID 10448243) is (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid.
What is the SMILES notation for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid?
The canonical SMILES for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid is CC[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C/C[C@H](C)CCC(=O)O.
What is the InChIKey of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid?
The InChIKey is FBAKPLDPWKHFMI-NXBILRBRSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-14(3)17-15(12-21-18(4,5)22-17)9-7-8-13(2)10-11-16(19)20/h7,9,13-15,17H,6,8,10-12H2,1-5H3,(H,19,20)/b9-7+/t13-,14-,15-,17+/m0/s1.
What are the key properties of (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid?
(E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-7-[(4R,5S)-4-[(2S)-butan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-4-methylhept-6-enoic acid is sourced from PubChem (CID 10448243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).