methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol

C22H38O4 — CID 143206822

IUPACmethyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
SMILESCC(C)(O)O.COC(=O)CCCCCC[C@H]1C(C)C=CC2=CCCCC21
InChIInChI=1S/C19H30O2.C3H8O2/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-4-6-12-19(20)21-2;1-3(2,4)5/h9,13-15,17-18H,3-8,10-12H2,1-2H3;4-5H,1-2H3/t15?,17-,18?;/m0./s1
InChIKeyDUBJWNVAXRPFMK-ZKKSDTLWSA-N
MW366.54 g/mol
LogP4.76
Rot. Bonds7

About methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol

methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol (PubChem CID 143206822) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol.

Molecular Properties

Compound Namemethyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
PubChem CID143206822
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namemethyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
SMILESCC(C)(O)O.COC(=O)CCCCCC[C@H]1C(C)C=CC2=CCCCC21
InChIInChI=1S/C19H30O2.C3H8O2/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-4-6-12-19(20)21-2;1-3(2,4)5/h9,13-15,17-18H,3-8,10-12H2,1-2H3;4-5H,1-2H3/t15?,17-,18?;/m0./s1
InChIKeyDUBJWNVAXRPFMK-ZKKSDTLWSA-N
XLogP4.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol?
The IUPAC name of methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol (CID 143206822) is methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol.
What is the SMILES notation for methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol?
The canonical SMILES for methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol is CC(C)(O)O.COC(=O)CCCCCC[C@H]1C(C)C=CC2=CCCCC21.
What is the InChIKey of methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol?
The InChIKey is DUBJWNVAXRPFMK-ZKKSDTLWSA-N. The full InChI is InChI=1S/C19H30O2.C3H8O2/c1-15-13-14-16-9-7-8-11-18(16)17(15)10-5-3-4-6-12-19(20)21-2;1-3(2,4)5/h9,13-15,17-18H,3-8,10-12H2,1-2H3;4-5H,1-2H3/t15?,17-,18?;/m0./s1.
What are the key properties of methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol?
methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol has a molecular weight of 366.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol is sourced from PubChem (CID 143206822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).