prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate

C18H26O5 — CID 10860244

IUPACprop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate
SMILESC=CCOC(=O)CC(O)/C(C)=C/CCCC#CC1OCCCO1
InChIInChI=1S/C18H26O5/c1-3-11-21-17(20)14-16(19)15(2)9-6-4-5-7-10-18-22-12-8-13-23-18/h3,9,16,18-19H,1,4-6,8,11-14H2,2H3/b15-9+
InChIKeyWJJXHZNYOPCHBL-OQLLNIDSSA-N
MW322.40 g/mol
LogP2.35
Rot. Bonds8

About prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate

prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate (PubChem CID 10860244) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate
PubChem CID10860244
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameprop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate
SMILESC=CCOC(=O)CC(O)/C(C)=C/CCCC#CC1OCCCO1
InChIInChI=1S/C18H26O5/c1-3-11-21-17(20)14-16(19)15(2)9-6-4-5-7-10-18-22-12-8-13-23-18/h3,9,16,18-19H,1,4-6,8,11-14H2,2H3/b15-9+
InChIKeyWJJXHZNYOPCHBL-OQLLNIDSSA-N
XLogP2.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E)-3-hydroxy-4-methyl-11-oxoundec-4-en-9-ynoate
CID 10901480
methyl 2-[(2R,6R)-2-[(E)-7-hydroxyhept-2-en-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
CID 10925005
ethyl (Z)-6-ethoxycarbonyloxy-3-hydroxy-4-methylhex-4-enoate
CID 11594104
tert-butyl (E)-3-hydroxy-4-(oxan-2-yloxymethyl)undec-4-enoate
CID 50993090

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate?
The IUPAC name of prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate (CID 10860244) is prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate.
What is the SMILES notation for prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate?
The canonical SMILES for prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate is C=CCOC(=O)CC(O)/C(C)=C/CCCC#CC1OCCCO1.
What is the InChIKey of prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate?
The InChIKey is WJJXHZNYOPCHBL-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-11-21-17(20)14-16(19)15(2)9-6-4-5-7-10-18-22-12-8-13-23-18/h3,9,16,18-19H,1,4-6,8,11-14H2,2H3/b15-9+.
What are the key properties of prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate?
prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate has a molecular weight of 322.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-10-(1,3-dioxan-2-yl)-3-hydroxy-4-methyldec-4-en-9-ynoate is sourced from PubChem (CID 10860244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).