ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate

C15H26O4 — CID 11521880

IUPACethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-6-17-14(16)12(3)9-7-8-11(2)13-10-18-15(4,5)19-13/h9,11,13H,6-8,10H2,1-5H3/b12-9+/t11-,13+/m0/s1
InChIKeyOAFHDBUZPQTOKN-BBLQWXAZSA-N
MW270.37 g/mol
LogP3.06
Rot. Bonds6

About ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate

ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate (PubChem CID 11521880) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
PubChem CID11521880
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate
SMILESCCOC(=O)/C(C)=C/CC[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H26O4/c1-6-17-14(16)12(3)9-7-8-11(2)13-10-18-15(4,5)19-13/h9,11,13H,6-8,10H2,1-5H3/b12-9+/t11-,13+/m0/s1
InChIKeyOAFHDBUZPQTOKN-BBLQWXAZSA-N
XLogP3.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 373318
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CID 155518477
(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
CID 24822224
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 101153861

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate?
The IUPAC name of ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate (CID 11521880) is ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate is CCOC(=O)/C(C)=C/CC[C@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate?
The InChIKey is OAFHDBUZPQTOKN-BBLQWXAZSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-17-14(16)12(3)9-7-8-11(2)13-10-18-15(4,5)19-13/h9,11,13H,6-8,10H2,1-5H3/b12-9+/t11-,13+/m0/s1.
What are the key properties of ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate?
ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylhept-2-enoate is sourced from PubChem (CID 11521880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).