6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane

About 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane

6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane (PubChem CID 161385610) has the molecular formula C34H69ClO7 and a molecular weight of 625.37 g/mol. Its IUPAC name is 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane.

Molecular Properties

Compound Name	6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane
PubChem CID	161385610
Molecular Formula	C34H69ClO7
Molecular Weight	625.37 g/mol
Exact Mass	624.47
IUPAC Name	6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane
SMILES	C.C.C.C.C.C.CCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C
InChI	InChI=1S/C28H45ClO7.6CH4/c1-8-28(29,23(33)35-19-15-18-12-13-27(19,7)25(18,4)5)17-26(6,16-24(2,3)21(30)31)22(32)36-20-11-9-10-14-34-20;;;;;;/h18-20H,8-17H2,1-7H3,(H,30,31);6*1H4
InChIKey	VSHMHPANEKJKBU-UHFFFAOYSA-N
XLogP	9.92
TPSA	99.13 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.37
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane?

The IUPAC name of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane (CID 161385610) is 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane.

What is the SMILES notation for 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane?

The canonical SMILES for 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane is C.C.C.C.C.C.CCC(Cl)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCCO1)C(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane?

The InChIKey is VSHMHPANEKJKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45ClO7.6CH4/c1-8-28(29,23(33)35-19-15-18-12-13-27(19,7)25(18,4)5)17-26(6,16-24(2,3)21(30)31)22(32)36-20-11-9-10-14-34-20;;;;;;/h18-20H,8-17H2,1-7H3,(H,30,31);6*1H4.

What are the key properties of 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane?

6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane has a molecular weight of 625.37 g/mol, XLogP of 9.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2,2,4-trimethyl-4-(oxan-2-yloxycarbonyl)-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid;methane is sourced from PubChem (CID 161385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).