methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate

C14H24O4 — CID 100978294

IUPACmethyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
SMILESCOC(=O)/C(C)=C\[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C14H24O4/c1-9(7-10(2)13(15)16-6)12-11(3)8-17-14(4,5)18-12/h7,9,11-12H,8H2,1-6H3/b10-7-/t9-,11+,12-/m0/s1
InChIKeyOVKPNDMOIDKYFP-DYDDXYGGSA-N
MW256.34 g/mol
LogP2.53
Rot. Bonds3

About methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate

methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate (PubChem CID 100978294) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
PubChem CID100978294
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
SMILESCOC(=O)/C(C)=C\[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C14H24O4/c1-9(7-10(2)13(15)16-6)12-11(3)8-17-14(4,5)18-12/h7,9,11-12H,8H2,1-6H3/b10-7-/t9-,11+,12-/m0/s1
InChIKeyOVKPNDMOIDKYFP-DYDDXYGGSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate with MolForge

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Related Compounds

(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
CID 13414271
methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
(2R,3S)-N,N-dimethyl-3-[(1R)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxirane-2-carboxamide
CID 23729632
(2R,3R,4R)-3-hydroxy-N,N,2-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanamide
CID 25140404
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
[(2R,3R)-3-[(2R,4R)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]oxiran-2-yl]methanol
CID 56946557
O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate
CID 50993179
O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate
CID 57326635
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016

Frequently Asked Questions

What is the IUPAC name of methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate?
The IUPAC name of methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate (CID 100978294) is methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate.
What is the SMILES notation for methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate?
The canonical SMILES for methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate is COC(=O)/C(C)=C\[C@H](C)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate?
The InChIKey is OVKPNDMOIDKYFP-DYDDXYGGSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(7-10(2)13(15)16-6)12-11(3)8-17-14(4,5)18-12/h7,9,11-12H,8H2,1-6H3/b10-7-/t9-,11+,12-/m0/s1.
What are the key properties of methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate?
methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate is sourced from PubChem (CID 100978294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).