(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one

C18H32O5 — CID 102123361

IUPAC(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one
SMILESCOCO[C@@H](C/C=C/CCC[C@H](C)[C@@H]1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C18H32O5/c1-14(17-12-22-18(3,4)23-17)10-8-6-7-9-11-16(15(2)19)21-13-20-5/h7,9,14,16-17H,6,8,10-13H2,1-5H3/b9-7+/t14-,16-,17-/m0/s1
InChIKeyYDZAGEKGEQHBGO-MVBLPNKASA-N
MW328.45 g/mol
LogP3.47
Rot. Bonds11

About (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one

(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one (PubChem CID 102123361) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one.

Molecular Properties

Compound Name(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one
PubChem CID102123361
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one
SMILESCOCO[C@@H](C/C=C/CCC[C@H](C)[C@@H]1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C18H32O5/c1-14(17-12-22-18(3,4)23-17)10-8-6-7-9-11-16(15(2)19)21-13-20-5/h7,9,14,16-17H,6,8,10-13H2,1-5H3/b9-7+/t14-,16-,17-/m0/s1
InChIKeyYDZAGEKGEQHBGO-MVBLPNKASA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
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 1-[[(1S,3R)-3-(methoxymethoxy)cyclohexyl]methoxy]cyclopent-3-ene-1-carboxylate
CID 69243256
[(E,10S)-6,10-dimethyl-2-oxo-11-(oxolan-2-yloxy)undec-5-en-3-yl] acetate
CID 9924063
(Z,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one
CID 11045703
(Z,3S,10S)-3-[tert-butyl(dimethyl)silyl]oxy-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]undec-5-en-2-one
CID 11280981
(Z,3S,10S,11R)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(2-methoxyethoxymethoxy)-10-methyldodec-5-en-2-one
CID 11365023
(E,2R)-11-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)undec-4-enal
CID 11731768
(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyundec-5-en-2-one
CID 101192894

Frequently Asked Questions

What is the IUPAC name of (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one?
The IUPAC name of (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one (CID 102123361) is (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one.
What is the SMILES notation for (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one?
The canonical SMILES for (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one is COCO[C@@H](C/C=C/CCC[C@H](C)[C@@H]1COC(C)(C)O1)C(C)=O.
What is the InChIKey of (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one?
The InChIKey is YDZAGEKGEQHBGO-MVBLPNKASA-N. The full InChI is InChI=1S/C18H32O5/c1-14(17-12-22-18(3,4)23-17)10-8-6-7-9-11-16(15(2)19)21-13-20-5/h7,9,14,16-17H,6,8,10-13H2,1-5H3/b9-7+/t14-,16-,17-/m0/s1.
What are the key properties of (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one?
(E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one has a molecular weight of 328.45 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)undec-5-en-2-one is sourced from PubChem (CID 102123361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).