(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

C19H34O5 — CID 10382771

IUPAC(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)O
InChIInChI=1S/C19H34O5/c1-15(20)11-9-7-5-4-6-8-10-12-16-17(13-14-18(21)22)24-19(2,3)23-16/h13-17,20H,4-12H2,1-3H3,(H,21,22)/b14-13+/t15-,16+,17+/m1/s1
InChIKeyCGMWCCKAHBWVLJ-ACWVRRSXSA-N
MW342.48 g/mol
LogP4.04
Rot. Bonds12

About (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid

(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (PubChem CID 10382771) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
PubChem CID10382771
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Name(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
SMILESC[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)O
InChIInChI=1S/C19H34O5/c1-15(20)11-9-7-5-4-6-8-10-12-16-17(13-14-18(21)22)24-19(2,3)23-16/h13-17,20H,4-12H2,1-3H3,(H,21,22)/b14-13+/t15-,16+,17+/m1/s1
InChIKeyCGMWCCKAHBWVLJ-ACWVRRSXSA-N
XLogP4.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
(5R,6S,15S,16R,E)-5,6,15-Trihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 132967554
(1R,3Z,7S,9E,11S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11634453
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
4-[[(3E,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 132967553
(3E,5S,16R)-5-hydroxy-16-methyl-1-oxacyclohexadec-3-en-2-one
CID 135338051
Ramariolide A
CID 71457895
Cladospolide A
CID 11020642
[(5R)-dec-1-en-5-yl] (2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoate
CID 50911002
(3E,5S,6R,8R,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911007
(3E,5S,6S,8S,14S)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911014
(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
CID 50911017

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid (CID 10382771) is (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is C[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
The InChIKey is CGMWCCKAHBWVLJ-ACWVRRSXSA-N. The full InChI is InChI=1S/C19H34O5/c1-15(20)11-9-7-5-4-6-8-10-12-16-17(13-14-18(21)22)24-19(2,3)23-16/h13-17,20H,4-12H2,1-3H3,(H,21,22)/b14-13+/t15-,16+,17+/m1/s1.
What are the key properties of (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid?
(E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid has a molecular weight of 342.48 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5S)-5-[(10R)-10-hydroxyundecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 10382771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).