(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol

C18H38N2O — CID 166803087

IUPAC(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol
SMILESCC=CC(C)(C(O)[C@H](N)CCCCN)C(C)(CC)CCC
InChIInChI=1S/C18H38N2O/c1-6-12-17(4,8-3)18(5,13-7-2)16(21)15(20)11-9-10-14-19/h7,13,15-16,21H,6,8-12,14,19-20H2,1-5H3/t15-,16?,17?,18?/m1/s1
InChIKeyVBVAOZVIXSSXTG-VGZZGSPPSA-N
MW298.52 g/mol
LogP3.60
Rot. Bonds11

About (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol

(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol (PubChem CID 166803087) has the molecular formula C18H38N2O and a molecular weight of 298.52 g/mol. Its IUPAC name is (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol.

Molecular Properties

Compound Name(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol
PubChem CID166803087
Molecular FormulaC18H38N2O
Molecular Weight298.52 g/mol
Exact Mass298.30
IUPAC Name(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol
SMILESCC=CC(C)(C(O)[C@H](N)CCCCN)C(C)(CC)CCC
InChIInChI=1S/C18H38N2O/c1-6-12-17(4,8-3)18(5,13-7-2)16(21)15(20)11-9-10-14-19/h7,13,15-16,21H,6,8-12,14,19-20H2,1-5H3/t15-,16?,17?,18?/m1/s1
InChIKeyVBVAOZVIXSSXTG-VGZZGSPPSA-N
XLogP3.60
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol?
The IUPAC name of (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol (CID 166803087) is (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol.
What is the SMILES notation for (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol?
The canonical SMILES for (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol is CC=CC(C)(C(O)[C@H](N)CCCCN)C(C)(CC)CCC.
What is the InChIKey of (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol?
The InChIKey is VBVAOZVIXSSXTG-VGZZGSPPSA-N. The full InChI is InChI=1S/C18H38N2O/c1-6-12-17(4,8-3)18(5,13-7-2)16(21)15(20)11-9-10-14-19/h7,13,15-16,21H,6,8-12,14,19-20H2,1-5H3/t15-,16?,17?,18?/m1/s1.
What are the key properties of (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol?
(5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol has a molecular weight of 298.52 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1,5-diamino-8-ethyl-7,8-dimethyl-7-prop-1-enylundecan-6-ol is sourced from PubChem (CID 166803087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).