(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one

C16H28O3 — CID 14705447

IUPAC(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
SMILESCCCCCCC/C=C/C(=O)CC1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14(17)12-15-13-18-16(2,3)19-15/h10-11,15H,4-9,12-13H2,1-3H3/b11-10+
InChIKeyXDPGIDJZVLINAM-ZHACJKMWSA-N
MW268.40 g/mol
LogP4.01
Rot. Bonds9

About (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one

(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one (PubChem CID 14705447) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
PubChem CID14705447
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
SMILESCCCCCCC/C=C/C(=O)CC1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14(17)12-15-13-18-16(2,3)19-15/h10-11,15H,4-9,12-13H2,1-3H3/b11-10+
InChIKeyXDPGIDJZVLINAM-ZHACJKMWSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(4R)-4-[(Z,1R)-1,3-dideuteriooct-2-enyl]-2,2-dimethyl-1,3-dioxolane
CID 136670620
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181554
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
2,2-dimethyl-4-oct-7-enyl-1,3-dioxolane
CID 66757263
(E)-henicos-9-en-11-one
CID 6366356

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one?
The IUPAC name of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one (CID 14705447) is (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one.
What is the SMILES notation for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one?
The canonical SMILES for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one is CCCCCCC/C=C/C(=O)CC1COC(C)(C)O1.
What is the InChIKey of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one?
The InChIKey is XDPGIDJZVLINAM-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-5-6-7-8-9-10-11-14(17)12-15-13-18-16(2,3)19-15/h10-11,15H,4-9,12-13H2,1-3H3/b11-10+.
What are the key properties of (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one?
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one has a molecular weight of 268.40 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one is sourced from PubChem (CID 14705447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).