(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate

C27H43NO4 — CID 91554175

IUPAC(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate
SMILESCCCCCCC(C)(C)c1cccc(OCCCCCCCC(=O)OC2(C(N)=O)CC2)c1
InChIInChI=1S/C27H43NO4/c1-4-5-6-11-17-26(2,3)22-14-13-15-23(21-22)31-20-12-9-7-8-10-16-24(29)32-27(18-19-27)25(28)30/h13-15,21H,4-12,16-20H2,1-3H3,(H2,28,30)
InChIKeyFZCQYFWCLZJXBU-UHFFFAOYSA-N
MW445.64 g/mol
LogP6.22
Rot. Bonds17

About (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate

(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate (PubChem CID 91554175) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate.

Molecular Properties

Compound Name(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate
PubChem CID91554175
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate
SMILESCCCCCCC(C)(C)c1cccc(OCCCCCCCC(=O)OC2(C(N)=O)CC2)c1
InChIInChI=1S/C27H43NO4/c1-4-5-6-11-17-26(2,3)22-14-13-15-23(21-22)31-20-12-9-7-8-10-16-24(29)32-27(18-19-27)25(28)30/h13-15,21H,4-12,16-20H2,1-3H3,(H2,28,30)
InChIKeyFZCQYFWCLZJXBU-UHFFFAOYSA-N
XLogP6.22
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-4-(3-heptoxyphenyl)pentanamide
CID 67553036
undecyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 70465048
1-(2-methylnonan-2-yl)-3-phenylmethoxybenzene
CID 141065806
hexyl 5-(7-tert-butyl-9,10-dioxoanthracen-2-yl)-5-methylhexanoate
CID 19854084
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 11-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]undecanoate
CID 56925537
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
1,3-dihexadecoxybenzene
CID 12686834
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
4-cyclopropyl-4-(3-propoxyphenyl)pentanamide
CID 67553858
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate?
The IUPAC name of (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate (CID 91554175) is (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate.
What is the SMILES notation for (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate?
The canonical SMILES for (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate is CCCCCCC(C)(C)c1cccc(OCCCCCCCC(=O)OC2(C(N)=O)CC2)c1.
What is the InChIKey of (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate?
The InChIKey is FZCQYFWCLZJXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO4/c1-4-5-6-11-17-26(2,3)22-14-13-15-23(21-22)31-20-12-9-7-8-10-16-24(29)32-27(18-19-27)25(28)30/h13-15,21H,4-12,16-20H2,1-3H3,(H2,28,30).
What are the key properties of (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate?
(1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate has a molecular weight of 445.64 g/mol, XLogP of 6.22, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopropyl) 8-[3-(2-methyloctan-2-yl)phenoxy]octanoate is sourced from PubChem (CID 91554175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).