(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one

C22H32O4 — CID 135074958

IUPAC(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one
SMILESC#C[C@@H](CC/C(C)=C/COCC=C)[C@]1(C)OC(=O)OC1CC(=C)C(C)C
InChIInChI=1S/C22H32O4/c1-8-13-24-14-12-17(5)10-11-19(9-2)22(7)20(25-21(23)26-22)15-18(6)16(3)4/h2,8,12,16,19-20H,1,6,10-11,13-15H2,3-5,7H3/b17-12+/t19-,20?,22-/m0/s1
InChIKeyCGKUNAZJXPWZIY-UCIGUZPASA-N
MW360.49 g/mol
LogP5.06
Rot. Bonds11

About (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one

(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one (PubChem CID 135074958) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one
PubChem CID135074958
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one
SMILESC#C[C@@H](CC/C(C)=C/COCC=C)[C@]1(C)OC(=O)OC1CC(=C)C(C)C
InChIInChI=1S/C22H32O4/c1-8-13-24-14-12-17(5)10-11-19(9-2)22(7)20(25-21(23)26-22)15-18(6)16(3)4/h2,8,12,16,19-20H,1,6,10-11,13-15H2,3-5,7H3/b17-12+/t19-,20?,22-/m0/s1
InChIKeyCGKUNAZJXPWZIY-UCIGUZPASA-N
XLogP5.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-butyl-5-[(6R)-6-ethenyl-6-methylcyclohexen-1-yl]-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135066801
(4S,5R)-4-butyl-5-(6-ethenyl-6-methylcyclohexen-1-yl)-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 135072249
(2S,6S,8Z,11S)-11-methyl-6-(2-methylpent-3-yn-2-yl)-3,5-dioxatricyclo[9.4.0.02,6]pentadeca-1(15),8-dien-4-one
CID 162401116
(1R,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 58700111
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
1-[(1R,2R,6R)-2-[[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-3-en-1-yl]pent-4-en-2-yl acetate
CID 59987637
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]methyl]-1,3-dioxolane
CID 59987664
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 89313909
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-1,2,2-tri(propan-2-yl)-11-silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 173103586
[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate
CID 10759326
(4S,5S)-4-butyl-5-[(6R)-6-ethenyl-6-methylcyclohexen-1-yl]-4-(2-methylpent-4-en-2-yl)-1,3-dioxolan-2-one
CID 11002511
methyl (Z)-3-[(4R,5R)-5-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11438730

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one?
The IUPAC name of (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one (CID 135074958) is (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one.
What is the SMILES notation for (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one?
The canonical SMILES for (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one is C#C[C@@H](CC/C(C)=C/COCC=C)[C@]1(C)OC(=O)OC1CC(=C)C(C)C.
What is the InChIKey of (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one?
The InChIKey is CGKUNAZJXPWZIY-UCIGUZPASA-N. The full InChI is InChI=1S/C22H32O4/c1-8-13-24-14-12-17(5)10-11-19(9-2)22(7)20(25-21(23)26-22)15-18(6)16(3)4/h2,8,12,16,19-20H,1,6,10-11,13-15H2,3-5,7H3/b17-12+/t19-,20?,22-/m0/s1.
What are the key properties of (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one?
(4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one has a molecular weight of 360.49 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-(3-methyl-2-methylidenebutyl)-4-[(E,3R)-6-methyl-8-prop-2-enoxyoct-6-en-1-yn-3-yl]-1,3-dioxolan-2-one is sourced from PubChem (CID 135074958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).