methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate

C17H30O4 — CID 10859501

IUPACmethyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
SMILESC=C(C)[C@@H](CCC(C)CC(=O)OC)CCC1(C)OCCO1
InChIInChI=1S/C17H30O4/c1-13(2)15(7-6-14(3)12-16(18)19-5)8-9-17(4)20-10-11-21-17/h14-15H,1,6-12H2,2-5H3/t14?,15-/m0/s1
InChIKeyATSHZTQVUJKGMY-LOACHALJSA-N
MW298.42 g/mol
LogP3.70
Rot. Bonds9

About methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate

methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate (PubChem CID 10859501) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate.

Molecular Properties

Compound Namemethyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
PubChem CID10859501
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namemethyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
SMILESC=C(C)[C@@H](CCC(C)CC(=O)OC)CCC1(C)OCCO1
InChIInChI=1S/C17H30O4/c1-13(2)15(7-6-14(3)12-16(18)19-5)8-9-17(4)20-10-11-21-17/h14-15H,1,6-12H2,2-5H3/t14?,15-/m0/s1
InChIKeyATSHZTQVUJKGMY-LOACHALJSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-Methyl-1,3-dioxolan-2-yl)propyl]-5-methylideneoxolan-2-one
CID 11064133
Dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]propanedioate
CID 134978433
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
CID 10586941
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
Methyl 2-butyl-9-(3-methylhept-1-en-2-yloxymethoxy)-3-methylidenenonanoate
CID 60109006
Methyl 2-(2-methyl-1,3-dioxolan-2-yl)-4-methylidenehexanoate
CID 70554501
4-[1-(1,4-Dioxaspiro[4.5]decan-8-yl)ethenyl]cyclohexan-1-one
CID 91147384
3-Pentyloctyl 8-[4-(3-cycloheptylidenepropyl)-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
CID 123188026
10-[2-[10-(3-Butylheptanoyloxy)decyl]-4-[4-(cyclohexen-1-yl)butyl]-1,3-dioxolan-2-yl]decyl 3-butylheptanoate
CID 123310377
9-[4-[2-(Cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate
CID 123511021
8-[4-[4-(Cyclohexen-1-yl)butyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
CID 123620759

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate?
The IUPAC name of methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate (CID 10859501) is methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate.
What is the SMILES notation for methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate?
The canonical SMILES for methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate is C=C(C)[C@@H](CCC(C)CC(=O)OC)CCC1(C)OCCO1.
What is the InChIKey of methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate?
The InChIKey is ATSHZTQVUJKGMY-LOACHALJSA-N. The full InChI is InChI=1S/C17H30O4/c1-13(2)15(7-6-14(3)12-16(18)19-5)8-9-17(4)20-10-11-21-17/h14-15H,1,6-12H2,2-5H3/t14?,15-/m0/s1.
What are the key properties of methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate?
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate is sourced from PubChem (CID 10859501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).