[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate

C17H32O4 — CID 91427283

IUPAC[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
SMILESCOCOCCCC=C[C@@H](OC(=O)CCC(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-14(2)10-11-17(18)21-16(15(3)4)9-7-6-8-12-20-13-19-5/h7,9,14-16H,6,8,10-13H2,1-5H3/t16-/m1/s1
InChIKeyREHARZNXKNHAFD-MRXNPFEDSA-N
MW300.44 g/mol
LogP3.95
Rot. Bonds12

About [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate

[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate (PubChem CID 91427283) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
PubChem CID91427283
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
SMILESCOCOCCCC=C[C@@H](OC(=O)CCC(C)C)C(C)C
InChIInChI=1S/C17H32O4/c1-14(2)10-11-17(18)21-16(15(3)4)9-7-6-8-12-20-13-19-5/h7,9,14-16H,6,8,10-13H2,1-5H3/t16-/m1/s1
InChIKeyREHARZNXKNHAFD-MRXNPFEDSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
CID 162867535
methyl (1S,5S)-5-ethoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 21729410
Glutaric acid, 2-methylpent-3-yl oct-3-en-2-yl ester
CID 91704760
Glutaric acid, hex-2-en-1-yl 2-methylpent-3-yl ester
CID 91706760
Glutaric acid, 3-methylbut-2-yl oct-3-en-2-yl ester
CID 91707265
methyl (Z)-7-[(5R,6R)-6-[(E,3S)-3-acetyloxyoct-1-enyl]-2,2-dimethyl-1,3-dioxepan-5-yl]hept-5-enoate
CID 134878952
methyl (1R,5R)-5-ethoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 5323895
[(E,3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
CID 11324054
methyl (Z)-8-(2,5-dimethoxy-2H-furan-5-yl)oct-5-enoate
CID 13036800
Methyl 8-(2,5-dimethoxy-2,5-dihydrofuran-2-yl)oct-5-enoate
CID 54528787

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate?
The IUPAC name of [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate (CID 91427283) is [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate.
What is the SMILES notation for [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate?
The canonical SMILES for [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate is COCOCCCC=C[C@@H](OC(=O)CCC(C)C)C(C)C.
What is the InChIKey of [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate?
The InChIKey is REHARZNXKNHAFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H32O4/c1-14(2)10-11-17(18)21-16(15(3)4)9-7-6-8-12-20-13-19-5/h7,9,14-16H,6,8,10-13H2,1-5H3/t16-/m1/s1.
What are the key properties of [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate?
[(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate has a molecular weight of 300.44 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate is sourced from PubChem (CID 91427283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).