(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate

C17H29NO3 — CID 123773609

IUPAC(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate
SMILESCC=CC(=C(C)CC)C(O)C(C)OC(=O)NCC(C)=CC
InChIInChI=1S/C17H29NO3/c1-7-10-15(13(5)9-3)16(19)14(6)21-17(20)18-11-12(4)8-2/h7-8,10,14,16,19H,9,11H2,1-6H3,(H,18,20)
InChIKeyMRVHBBBRJXZALA-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.73
Rot. Bonds7

About (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate

(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate (PubChem CID 123773609) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate.

Molecular Properties

Compound Name(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate
PubChem CID123773609
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate
SMILESCC=CC(=C(C)CC)C(O)C(C)OC(=O)NCC(C)=CC
InChIInChI=1S/C17H29NO3/c1-7-10-15(13(5)9-3)16(19)14(6)21-17(20)18-11-12(4)8-2/h7-8,10,14,16,19H,9,11H2,1-6H3,(H,18,20)
InChIKeyMRVHBBBRJXZALA-UHFFFAOYSA-N
XLogP3.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate?
The IUPAC name of (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate (CID 123773609) is (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate.
What is the SMILES notation for (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate?
The canonical SMILES for (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate is CC=CC(=C(C)CC)C(O)C(C)OC(=O)NCC(C)=CC.
What is the InChIKey of (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate?
The InChIKey is MRVHBBBRJXZALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-7-10-15(13(5)9-3)16(19)14(6)21-17(20)18-11-12(4)8-2/h7-8,10,14,16,19H,9,11H2,1-6H3,(H,18,20).
What are the key properties of (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate?
(3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate has a molecular weight of 295.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-methyl-4-prop-1-enylhept-4-en-2-yl) N-(2-methylbut-2-enyl)carbamate is sourced from PubChem (CID 123773609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).