ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate

C18H26O5 — CID 151411151

IUPACethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)OCC
InChIInChI=1S/C18H26O5/c1-5-7-8-9-11-15-16(23-18(3,4)22-15)14-20-13-10-12-17(19)21-6-2/h1,7-9,11,15-16H,6,10,12-14H2,2-4H3/b8-7+,11-9+/t15-,16+/m1/s1
InChIKeyOYOBOJQSZLQLFO-RHSDSDGOSA-N
MW322.40 g/mol
LogP2.61
Rot. Bonds9

About ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate

ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate (PubChem CID 151411151) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate
PubChem CID151411151
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)OCC
InChIInChI=1S/C18H26O5/c1-5-7-8-9-11-15-16(23-18(3,4)22-15)14-20-13-10-12-17(19)21-6-2/h1,7-9,11,15-16H,6,10,12-14H2,2-4H3/b8-7+,11-9+/t15-,16+/m1/s1
InChIKeyOYOBOJQSZLQLFO-RHSDSDGOSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate 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

ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 11069154
methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519428
2-[[(4S,5R)-5-[(1E,3E)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, methyl ester
CID 86588773
4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid
CID 87267169
4-[[(4S,5R)-5-hexa-1,3-dien-5-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoic acid
CID 91561650
(Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoic acid
CID 135221412
methyl 2-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 140056765
methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate
CID 142601414
Cyclohexa-1,5-dien-1-yl 3-[4-(acetyloxymethyl)-2-methyl-1,3-dioxolan-2-yl]propanoate
CID 145087155
ethyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 152120120
8-O-[(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraenyl] 1-O-methyl (E)-oct-2-en-6-ynedioate
CID 11258087

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate?
The IUPAC name of ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate (CID 151411151) is ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate.
What is the SMILES notation for ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate?
The canonical SMILES for ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1COCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate?
The InChIKey is OYOBOJQSZLQLFO-RHSDSDGOSA-N. The full InChI is InChI=1S/C18H26O5/c1-5-7-8-9-11-15-16(23-18(3,4)22-15)14-20-13-10-12-17(19)21-6-2/h1,7-9,11,15-16H,6,10,12-14H2,2-4H3/b8-7+,11-9+/t15-,16+/m1/s1.
What are the key properties of ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate?
ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate has a molecular weight of 322.40 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]butanoate is sourced from PubChem (CID 151411151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).