(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid

C12H20O4 — CID 10331360

IUPAC(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid
SMILESCC1(C)OC[C@H](/C=C\CCCCC(=O)O)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-3-4-6-8-11(13)14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,14)/b7-5-/t10-/m0/s1
InChIKeyUECHTXUTBZVLJM-BXKUYDPTSA-N
MW228.29 g/mol
LogP2.34
Rot. Bonds6

About (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid

(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid (PubChem CID 10331360) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid
PubChem CID10331360
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid
SMILESCC1(C)OC[C@H](/C=C\CCCCC(=O)O)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-3-4-6-8-11(13)14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,14)/b7-5-/t10-/m0/s1
InChIKeyUECHTXUTBZVLJM-BXKUYDPTSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid with MolForge

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Related Compounds

(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
(3aR,4R,7S,10Z,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11701927
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 42612526
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
(3aR,4R,9R,10E,11aS)-9-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 45101611
5-[(E)-2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 102077631
(3aR,4R,7S,10E,11aS)-7-hydroxy-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 134830522
(5R)-5-[(E,1R)-1-hydroxy-3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enyl]oxolan-2-one
CID 134846911

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid?
The IUPAC name of (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid (CID 10331360) is (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid.
What is the SMILES notation for (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid?
The canonical SMILES for (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid is CC1(C)OC[C@H](/C=C\CCCCC(=O)O)O1.
What is the InChIKey of (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid?
The InChIKey is UECHTXUTBZVLJM-BXKUYDPTSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-3-4-6-8-11(13)14/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,14)/b7-5-/t10-/m0/s1.
What are the key properties of (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid?
(Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-enoic acid is sourced from PubChem (CID 10331360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).