1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid

C17H32O5 — CID 70579459

IUPAC1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid
SMILESCCCCC(CC)C1(O)CC1C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C11H22O.C6H10O4/c1-4-6-7-10(5-2)11(12)8-9(11)3;7-5(8)3-1-2-4-6(9)10/h9-10,12H,4-8H2,1-3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyUGOJUUFKKYRWOG-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.69
Rot. Bonds10

About 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid

1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid (PubChem CID 70579459) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid.

Molecular Properties

Compound Name1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid
PubChem CID70579459
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid
SMILESCCCCC(CC)C1(O)CC1C.O=C(O)CCCCC(=O)O
InChIInChI=1S/C11H22O.C6H10O4/c1-4-6-7-10(5-2)11(12)8-9(11)3;7-5(8)3-1-2-4-6(9)10/h9-10,12H,4-8H2,1-3H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyUGOJUUFKKYRWOG-UHFFFAOYSA-N
XLogP3.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloroheptane;hexanedioic acid
CID 175529781
(9R,10R)-9,10-dichlorotetradecanoic acid
CID 101341921
CID 87141410
CID 87141410
octanoic acid;trihexyl(tetradecyl)phosphanium
CID 175390516
7-aminoundecanoic acid
CID 87457372
21-hydroxypentacosanoic acid
CID 169277058
bis(hexan-2-amine);hexanedioic acid
CID 174667104
6-nonan-5-yloxy-6-oxohexanoic acid
CID 87347853
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
dodecanoic acid
CID 158187269
decanoic acid
CID 173247116

Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid?
The IUPAC name of 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid (CID 70579459) is 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid.
What is the SMILES notation for 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid?
The canonical SMILES for 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid is CCCCC(CC)C1(O)CC1C.O=C(O)CCCCC(=O)O.
What is the InChIKey of 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid?
The InChIKey is UGOJUUFKKYRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C6H10O4/c1-4-6-7-10(5-2)11(12)8-9(11)3;7-5(8)3-1-2-4-6(9)10/h9-10,12H,4-8H2,1-3H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid?
1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid has a molecular weight of 316.44 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid is sourced from PubChem (CID 70579459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).