tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate

C19H32O5 — CID 69243256

IUPACtert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
SMILESCOCO[C@@H]1CCC[C@H](COC2(C(=O)OC(C)(C)C)CC=CC2)C1
InChIInChI=1S/C19H32O5/c1-18(2,3)24-17(20)19(10-5-6-11-19)23-13-15-8-7-9-16(12-15)22-14-21-4/h5-6,15-16H,7-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyLDTQVPHYDDWALE-JKSUJKDBSA-N
MW340.46 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate

tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate (PubChem CID 69243256) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
PubChem CID69243256
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Nametert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
SMILESCOCO[C@@H]1CCC[C@H](COC2(C(=O)OC(C)(C)C)CC=CC2)C1
InChIInChI=1S/C19H32O5/c1-18(2,3)24-17(20)19(10-5-6-11-19)23-13-15-8-7-9-16(12-15)22-14-21-4/h5-6,15-16H,7-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyLDTQVPHYDDWALE-JKSUJKDBSA-N
XLogP3.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-[[3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate
CID 58934154
tert-butyl 2-methyl-2-[[(1R,3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
CID 58951522
tert-butyl 2-methyl-2-[[(3S)-3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
CID 67215322
Tert-butyl 1-[[3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
CID 69243251
tert-butyl 1-[[(1R,3S)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
CID 69243253
tert-butyl 2-[[(1R,3S)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoate
CID 69243533
Tert-butyl 2-allyl-2-(cis-3-methoxymethoxycyclohexylmethoxy)pent-4-enoate
CID 69243536
2-[[3-(Methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoic acid
CID 69243538
2-[[(1R,3S)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoic acid
CID 69243540
2-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]-2-prop-2-enylpent-4-enoic acid
CID 69243545
Tert-butyl 2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]pent-4-enoate
CID 72472854
tert-butyl (4Z)-4-ethenyl-2-methyl-2-[[3-(oxan-2-yloxy)cyclohexyl]methoxy]hepta-4,6-dienoate
CID 143181891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate (CID 69243256) is tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate is COCO[C@@H]1CCC[C@H](COC2(C(=O)OC(C)(C)C)CC=CC2)C1.
What is the InChIKey of tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate?
The InChIKey is LDTQVPHYDDWALE-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H32O5/c1-18(2,3)24-17(20)19(10-5-6-11-19)23-13-15-8-7-9-16(12-15)22-14-21-4/h5-6,15-16H,7-14H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate?
tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate has a molecular weight of 340.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 69243256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).